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

• ChemBase ID: 214520
• Molecular Formular: C13H17BrN2O3
• Molecular Mass: 329.18968
• Monoisotopic Mass: 328.04225441
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)Nc1cc(Br)ccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)Nc1cccc(c1)Br
• InChI: InChI=1S/C13H17BrN2O3/c1-8(2)11(12(17)19-3)16-13(18)15-10-6-4-5-9(14)7-10/h4-8,11H,1-3H3,(H2,15,16,18)/t11-/m0/s1
• InChIKey: KMCYASMLOQYJMJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270430
• PubChem CID: 939445

CALCULATED PROPERTIES

• Acid pKa: 13.2322645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9499762
• LogD (pH = 7.4): 2.9499755
• Log P: 2.9499762
• Molar Refractivity: 76.4604 cm^3
• Polarizability: 29.198118 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds