(2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]propanoic acid

• ChemBase ID: 183878
• Molecular Formular: C9H16N2O4S
• Molecular Mass: 248.29934
• Monoisotopic Mass: 248.083078
• SMILES: C(=O)(N[C@H](C(=O)O)C)[C@@H](NC=O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC=O
• InChI: InChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t6-,7-/m0/s1
• InChIKey: GBWVAAKKEIOROG-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]propanoic acid

Database IDs

• PubChem SID: 164239788
• PubChem CID: 1771173

CALCULATED PROPERTIES

• Acid pKa: 3.8885825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3103623
• LogD (pH = 7.4): -3.9131105
• Log P: -0.69365406
• Molar Refractivity: 59.8367 cm^3
• Polarizability: 23.438808 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds