3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoic acid

• ChemBase ID: 251101
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: C(=O)(NC(CC(=O)O)c1cc(Oc2ccccc2)ccc1)N
• Canonical SMILES: OC(=O)CC(c1cccc(c1)Oc1ccccc1)NC(=O)N
• InChI: InChI=1S/C16H16N2O4/c17-16(21)18-14(10-15(19)20)11-5-4-8-13(9-11)22-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,19,20)(H3,17,18,21)
• InChIKey: LUAYOSNCVANEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoic acid
• Synonyms: 3-[(aminocarbonyl)amino]-3-(3-phenoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD03976217
• PubChem SID: 164307011
• PubChem CID: 5139891

CALCULATED PROPERTIES

• Acid pKa: 3.8561378
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.21136758
• LogD (pH = 7.4): -1.376334
• Log P: 1.8593656
• Molar Refractivity: 79.3469 cm^3
• Polarizability: 30.89458 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%