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

• ChemBase ID: 214683
• Molecular Formular: C11H13BrN2O3
• Molecular Mass: 301.13652
• Monoisotopic Mass: 300.01095429
• SMILES: C(=O)(N[C@H](C(=O)OC)C)Nc1cc(Br)ccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Nc1cccc(c1)Br)C
• InChI: InChI=1S/C11H13BrN2O3/c1-7(10(15)17-2)13-11(16)14-9-5-3-4-8(12)6-9/h3-7H,1-2H3,(H2,13,14,16)/t7-/m0/s1
• InChIKey: FTKUFMRJUNNKFX-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270593
• PubChem CID: 939623

CALCULATED PROPERTIES

• Acid pKa: 13.235589
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.062481
• LogD (pH = 7.4): 2.0624804
• Log P: 2.062481
• Molar Refractivity: 67.4648 cm^3
• Polarizability: 25.575586 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds