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910309-12-5

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Basic Information
CAS No.: 910309-12-5
Name: BOC-(S)-3-THIENYLGLYCINE
Article Data: 2
Molecular Structure:
Molecular Structure of 910309-12-5 (BOC-(S)-3-THIENYLGLYCINE)
Formula: C11H15NO4S
Molecular Weight: 257.31
Synonyms: Boc-L-2-(3-Thienyl)-glycine;(S)-[(tert-butoxycarbonyl)amino](thiophen-3-yl)acetic acid;GL302-1;Boc-(S)-3-Thienylglycine;
Density: 1.273 g/cm3
Boiling Point: 425.2 °C at 760 mmHg
Flash Point: 210.9 °C
PSA: 103.87000
LogP: 2.78940
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Specification

The Boc-(S)-3-Thienylglycine, with CAS registry number 910309-12-5, belongs to the product category Unusual Amino Acids. It has the systematic name of (2S)-[(tert-butoxycarbonyl)amino](thiophen-3-yl)ethanoic acid and the IUPAC name of 2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid. Moreover, the molecular formula of this chemical is C11H15NO4S.

Physical properties of Boc-(S)-3-Thienylglycine: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): -1.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.75; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 84.08 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 64.25 cm3; (15)Molar Volume: 201.9 cm3; (16)Polarizability: 25.47×10-24cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.273 g/cm3; (19)Flash Point: 210.9 °C; (20)Enthalpy of Vaporization: 71.66 kJ/mol; (21)Boiling Point: 425.2 °C at 760 mmHg; (22)Vapour Pressure: 5.49E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccsc1)C(=O)O
(2)InChI: InChI=1/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)/t8-/m0/s1
(3)InChIKey: VJYLMXXKPBZDHN-QMMMGPOBBX
(4)Std. InChI: InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)/t8-/m0/s1
(5)Std. InChIKey: VJYLMXXKPBZDHN-QMMMGPOBSA-N