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

(S)-2-(3-((2-Isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid Synthetic route

: 154248-99-4
N-((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valine methyl ester

: 154212-61-0
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions

Conditions	Yield
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;

: 126147-70-4
(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid

: 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

Conditions	Yield
With NaH In tetrahydrofuran; water; toluene	83%
With NaH In tetrahydrofuran; methanol; isopropyl alcohol	24%
With NaH In tetrahydrofuran
In tetrahydrofuran; water; acetonitrile

LiOH monohydrate: LiOH monohydrate

: 126147-70-4
(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid

: 154212-60-9
N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine

: 108-95-2
phenol

: 154212-61-0
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran; water; toluene	82%

: 78221-33-7
(S)-3-methyl-2-[(2,2,2-trichloroethoxy)carbonylamino]butyric acid

: 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

Conditions	Yield
With triethylamine In tetrahydrofuran at 50 - 60℃; for 6h; Green chemistry;	81%

: 126147-70-4
(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid

: 154212-60-9
N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine

: 108-95-2
phenol

: 154212-61-0
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; n-heptane; water; toluene	78%

: 6306-52-1
L-valine methylester hydrochloride

Sasrin Fmoc-valine: Sasrin Fmoc-valine

: 154212-61-0
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine

Conditions

Conditions	Yield
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

Conditions	Yield
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

: 162537-10-2
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

Conditions	Yield
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

Conditions	Yield
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

: 1634-04-4
tert-butyl methyl ether

: 126147-70-4
(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid

: 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

Conditions	Yield
With hydrogenchloride; NaH In tetrahydrofuran; water; toluene

(S)-2-(3-((2-Isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid Chemical Properties

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

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