(2S)-2-amino-3-{[(2,2-dimethylpropanamido)methyl]sulfanyl}propanoic acid

• ChemBase ID: 183913
• Molecular Formular: C9H18N2O3S
• Molecular Mass: 234.31582
• Monoisotopic Mass: 234.10381345
• SMILES: C(=O)(C(C)(C)C)NCSC[C@H](C(=O)O)N
• Canonical SMILES: N[C@@H](C(=O)O)CSCNC(=O)C(C)(C)C
• InChI: InChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-15-4-6(10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)/t6-/m1/s1
• InChIKey: AEYVVTSNUSEDPZ-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-{[(2,2-dimethylpropanamido)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-{[(2,2-dimethylpropanamido)methyl]sulfanyl}propanoic acid

Database IDs

• PubChem SID: 164239823
• PubChem CID: 1771201

CALCULATED PROPERTIES

• Acid pKa: 2.403284
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9368249
• LogD (pH = 7.4): -1.9515599
• Log P: -1.9370493
• Molar Refractivity: 59.1145 cm^3
• Polarizability: 23.674337 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds