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910898-81-6

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Basic Information
CAS No.: 910898-81-6
Name: N-Acetyl-3-(2-carboxypropyl)thio]alanine
Molecular Structure:
Molecular Structure of 910898-81-6 (N-Acetyl-3-(2-carboxypropyl)thio]alanine)
Formula: C9H15NO5S
Molecular Weight: 249.28
Synonyms: 3-[(2S)-2-Acetamido-3-hydroxy-3-oxo-propyl]sulfanyl-2-methyl-propanoic acid;N-Acetyl-S-(2-carboxypropyl)-L-cysteine (mixture of diastereomers);
Density: 1.333 g/cm3
Melting Point: 158-161?C
Boiling Point: 562.375 °C at 760 mmHg
Flash Point: 293.914 °C
PSA: 132.49000
LogP: 0.86990
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Specification

The Alanine,N-acetyl-3-(2-carboxypropyl)thio]- (7CI) with CAS registry number of 910898-81-6 is also known as N-Acetyl-3-(2-carboxypropyl)thio]alanine. The systematic name is 3-[(2S)-2-Acetamido-3-hydroxy-3-oxo-propyl]sulfanyl-2-methyl-propanoic acid. It belongs to product categories of Amino Acids & Derivatives; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. In addition, the formula is C9H15NO5S and the molecular weight is 249.28. What's more, this chemical can be used as a metabolite of S-(2-Carboxypropyl)glutathione.

Physical properties about Alanine,N-acetyl-3-(2-carboxypropyl)thio]- (7CI) are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 6; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 129Å2; (9)Index of Refraction: 1.537; (10)Molar Refractivity: 58.413 cm3; (11)Molar Volume: 187.006 cm3; (12)Polarizability: 23.157×10-24cm3; (13)Surface Tension: 56.302 dyne/cm; (14)Density: 1.333 g/cm3; (15)Flash Point: 293.914 °C; (16)Enthalpy of Vaporization: 92.415 kJ/mol; (17)Boiling Point: 562.375 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: CC(CSC[C@H](C(=O)O)NC(=O)C)C(=O)O
2. InChI: InChI=1/C9H15NO5S/c1-5(8(12)13)3-16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t5?,7-/m1/s1
3. InChIKey: NCVHUCCOTCVUCB-NQPNHJOEBN
4. Std. InChI: InChI=1S/C9H15NO5S/c1-5(8(12)13)3-16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t5?,7-/m1/s1
5. Std. InChIKey: NCVHUCCOTCVUCB-NQPNHJOESA-N