3-{3-[(ethylcarbamoyl)amino]phenyl}propanoic acid

• ChemBase ID: 51195
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(Nc1cc(CCC(=O)O)ccc1)NCC
• Canonical SMILES: CCNC(=O)Nc1cccc(c1)CCC(=O)O
• InChI: InChI=1S/C12H16N2O3/c1-2-13-12(17)14-10-5-3-4-9(8-10)6-7-11(15)16/h3-5,8H,2,6-7H2,1H3,(H,15,16)(H2,13,14,17)
• InChIKey: INBXMIAYCHEVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(ethylcarbamoyl)amino]phenyl}propanoic acid
• IUPAC Traditional name: 3-{3-[(ethylcarbamoyl)amino]phenyl}propanoic acid
• Synonyms: 3-(3-[(ethylamino)carbonyl]aminophenyl)propanoic acid; 3-(3-[(Ethylamino)carbonyl]aminophenyl)-propanoic acid

Database IDs

• MDL Number: MFCD16090019
• PubChem SID: 162055958
• PubChem CID: 49757592

CALCULATED PROPERTIES

• Acid pKa: 4.1113887
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.13733293
• LogD (pH = 7.4): -1.5515343
• Log P: 1.5402117
• Molar Refractivity: 65.1516 cm^3
• Polarizability: 24.24675 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%