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

• ChemBase ID: 214497
• Molecular Formular: C14H19BrN2O3
• Molecular Mass: 343.21626
• Monoisotopic Mass: 342.05790448
• SMILES: C(=O)(N[C@H](C(=O)OC)CC(C)C)Nc1cc(Br)ccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Nc1cccc(c1)Br)CC(C)C
• InChI: InChI=1S/C14H19BrN2O3/c1-9(2)7-12(13(18)20-3)17-14(19)16-11-6-4-5-10(15)8-11/h4-6,8-9,12H,7H2,1-3H3,(H2,16,17,19)/t12-/m0/s1
• InChIKey: ZPAOSVFVXVFRTD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270407
• PubChem CID: 943603

CALCULATED PROPERTIES

• Acid pKa: 13.233815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.316591
• LogD (pH = 7.4): 3.3165905
• Log P: 3.316591
• Molar Refractivity: 81.1384 cm^3
• Polarizability: 31.014263 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds