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

• ChemBase ID: 201840
• Molecular Formular: C10H20N2O3S
• Molecular Mass: 248.3424
• Monoisotopic Mass: 248.11946351
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NC(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NC(C)C
• InChI: InChI=1S/C10H20N2O3S/c1-7(2)11-10(14)12-8(5-6-16-4)9(13)15-3/h7-8H,5-6H2,1-4H3,(H2,11,12,14)/t8-/m0/s1
• InChIKey: ZDZINYNDJSAWBX-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257750
• PubChem CID: 1762326

CALCULATED PROPERTIES

• Acid pKa: 14.819177
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7009712
• LogD (pH = 7.4): 0.70097125
• Log P: 0.70097125
• Molar Refractivity: 64.5397 cm^3
• Polarizability: 25.367498 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds