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Basic Information
CAS No.: 154212-61-0
Name: (S)-2-(3-((2-Isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid
Article Data: 11
Molecular Structure:
Molecular Structure of 154212-61-0 ((S)-2-(3-((2-Isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid)
Formula: C14H23N3O3S
Molecular Weight: 313.421
Synonyms: N-[2-Isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-L-valine;
EINECS: 680-588-9
Density: 1.193 g/cm3
Boiling Point: 532.573 °C at 760 mmHg
Flash Point: 275.89 °C
PSA: 110.77000
LogP: 2.90800
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154212-61-0

N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions
ConditionsYield
Stage #1: N-((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valine methyl ester With lithium hydroxide In tetrahydrofuran; water at 20℃; for 1.5h;
Stage #2: With hydrogenchloride; water In tetrahydrofuran		93%
With lithium hydroxide In 1,4-dioxane for 0.5h; Ambient temperature;
With lithium hydroxide; water In 1,4-dioxane at 25℃; for 1h;
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(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid

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N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions
ConditionsYield
With NaH In tetrahydrofuran; water; toluene83%
With NaH In tetrahydrofuran; methanol; isopropyl alcohol24%
With NaH In tetrahydrofuran
In tetrahydrofuran; water; acetonitrile
LiOH monohydrate

LiOH monohydrate

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(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid

154212-60-9

N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine

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phenol

154212-61-0

N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions
ConditionsYield
With hydrogenchloride In tetrahydrofuran; water; toluene82%
...Expand
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(S)-3-methyl-2-[(2,2,2-trichloroethoxy)carbonylamino]butyric acid

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N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine

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N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions
ConditionsYield
With triethylamine In tetrahydrofuran at 50 - 60℃; for 6h; Green chemistry;81%
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(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid

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N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine

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154212-61-0

N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions
ConditionsYield
With sodium hydroxide In tetrahydrofuran; n-heptane; water; toluene78%
...Expand
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L-valine methylester hydrochloride

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154212-61-0

N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 4-methylmorpholine / CH2Cl2 / Ambient temperature
2: DMAP, Et3N / tetrahydrofuran / 2 h / Heating
3: 0.50 M aq. LiOH / dioxane / 0.5 h / Ambient temperature
View Scheme
154212-60-9

N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine

154212-61-0

N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: DMAP, Et3N / tetrahydrofuran / 2 h / Heating
2: 0.50 M aq. LiOH / dioxane / 0.5 h / Ambient temperature
View Scheme
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine; 1,1'-carbonyldiimidazole
2: sodium hydroxide; methanol
View Scheme
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine; 1,1'-carbonyldiimidazole
2: sodium hydroxide / methanol
View Scheme
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N-<<(4-nitrophenyl)oxy>carbonyl>-L-valine methyl ester

154212-61-0

N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: DMAP, Et3N / tetrahydrofuran / 2 h / Heating
2: 0.50 M aq. LiOH / dioxane / 0.5 h / Ambient temperature
View Scheme

4-(Chloromethyl)-2-isopropylthiazole Hydrochloride

154212-61-0

N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: H2O / 1 h
2: DMAP, Et3N / tetrahydrofuran / 2 h / Heating
3: 0.50 M aq. LiOH / dioxane / 0.5 h / Ambient temperature
View Scheme
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tert-butyl methyl ether

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Conditions
ConditionsYield
With hydrogenchloride; NaH In tetrahydrofuran; water; toluene
...Expand
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  • SAGECHEM/N-[2-Isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-L-valine/SAGECHEM/Manufacturer in China

  • Casno:

    154212-61-0

    SAGECHEM/N-[2-Isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-L-valine/SAGECHEM/Manufacturer in China

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    SAGECHEM is a chemical R&D, manufacturing and distribution company in China since 2009, including pharmaceutical intermediates, agrochemical, dyestuff intermediates, organosilicone, API and etc. We also offer a full range of services in custom synthe

    SAGECHEM is a chemical R&D, manufacturing and distribution company since 2009, including pharmaceutical intermediates, agrochemical, dyestuff intermediates, organosilicone, API and

  •  SAGECHEM LIMITED

     China (Mainland)  |  Contact Details

    Business Type:Lab/Research institutions

    Tel:+86-571-86818502

    Address:5Fl. 501Room, Tower A, New Youth Plaza, 8 Jia Shan Road, Hangzhou, China

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Chemistry

Systematic Name: N-(Methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valine
Synonyms of (S)-2-(3-((2-Isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid (CAS NO.154212-61-0): N-[2-Isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-L-valine
CAS NO: 154212-61-0
Molecular Formula: C14H23N3O3S
Molecular Weight: 313.42
Molecular Structure:
H bond acceptors: 6
H bond donors: 2
Freely Rotating Bonds: 6
Polar Surface Area: 110.77 Å2
Index of Refraction: 1.545
Molar Refractivity: 83.088 cm3
Molar Volume: 262.635 cm3
Surface Tension: 47.697 dyne/cm
Density: 1.193 g/cm3
Flash Point: 275.89 °C
Enthalpy of Vaporization: 85.085 kJ/mol
Boiling Point: 532.573 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
SMILES: O=C(O)[C@H](NC(=O)N(Cc1nc(sc1)C(C)C)C)C(C)C
InChI: InChI=1/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m1/s1
InChIKey: OSQWRZICKAOBFA-LLVKDONJBM
Std. InChI: InChI=1S/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m1/s1
Std. InChIKey: OSQWRZICKAOBFA-LLVKDONJSA-N