methyl (2S)-2-{[(3-bromophenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 213764
• Molecular Formular: C13H17BrN2O3S
• Molecular Mass: 361.25468
• Monoisotopic Mass: 360.01432541
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)Nc1cc(Br)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Nc1cccc(c1)Br
• InChI: InChI=1S/C13H17BrN2O3S/c1-19-12(17)11(6-7-20-2)16-13(18)15-10-5-3-4-9(14)8-10/h3-5,8,11H,6-7H2,1-2H3,(H2,15,16,18)/t11-/m0/s1
• InChIKey: DEQKABFTNOFCLA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(3-bromophenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-{[(3-bromophenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164269674
• PubChem CID: 1844494

CALCULATED PROPERTIES

• Acid pKa: 13.233702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7139094
• LogD (pH = 7.4): 2.7139087
• Log P: 2.7139094
• Molar Refractivity: 84.5535 cm^3
• Polarizability: 32.25696 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