methyl (2S)-2-{[(2-methylpropyl)carbamoyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 201689
• Molecular Formular: C11H22N2O3S
• Molecular Mass: 262.36898
• Monoisotopic Mass: 262.13511357
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NCC(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NCC(C)C
• InChI: InChI=1S/C11H22N2O3S/c1-8(2)7-12-11(15)13-9(5-6-17-4)10(14)16-3/h8-9H,5-7H2,1-4H3,(H2,12,13,15)/t9-/m0/s1
• InChIKey: GHBXHKYJRKQLKE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257599
• PubChem CID: 1761383

CALCULATED PROPERTIES

• Acid pKa: 14.904316
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1718913
• LogD (pH = 7.4): 1.1718915
• Log P: 1.1718915
• Molar Refractivity: 69.1165 cm^3
• Polarizability: 27.198978 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds