(2S)-2-{[(2-methylpropyl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 201729
• Molecular Formular: C10H20N2O3S
• Molecular Mass: 248.3424
• Monoisotopic Mass: 248.11946351
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)NCC(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NCC(C)C
• InChI: InChI=1S/C10H20N2O3S/c1-7(2)6-11-10(15)12-8(9(13)14)4-5-16-3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1
• InChIKey: VVPKYLBVFRTCBT-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2-methylpropyl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(2-methylpropyl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164257639
• PubChem CID: 1761535

CALCULATED PROPERTIES

• Acid pKa: 4.2264714
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.26766935
• LogD (pH = 7.4): -1.9892749
• Log P: 1.0259974
• Molar Refractivity: 64.3474 cm^3
• Polarizability: 25.124428 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds