2-amino-3-({[(4-methyl-1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 276278
• Molecular Formular: C9H13N3O3S2
• Molecular Mass: 275.34782
• Monoisotopic Mass: 275.03983329
• SMILES: c1(nc(cs1)C)NC(=O)CSCC(C(=O)O)N
• Canonical SMILES: Cc1csc(n1)NC(=O)CSCC(C(=O)O)N
• InChI: InChI=1S/C9H13N3O3S2/c1-5-2-17-9(11-5)12-7(13)4-16-3-6(10)8(14)15/h2,6H,3-4,10H2,1H3,(H,14,15)(H,11,12,13)
• InChIKey: PDKKASBQZCCNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-({[(4-methyl-1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-({[(4-methyl-1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)propanoic acid
• Synonyms: 2-amino-3-({[(4-methyl-1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)propanoic acid

Database IDs

• MDL Number: MFCD12411203
• PubChem SID: 164332188
• PubChem CID: 43440589

CALCULATED PROPERTIES

• Acid pKa: 1.8616205
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3299274
• LogD (pH = 7.4): -2.344802
• Log P: -2.329975
• Molar Refractivity: 66.6573 cm^3
• Polarizability: 25.536196 Å^3
• Polar Surface Area: 105.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -1.563

Product Information

• Purity: 95%