5-(carbamoylamino)pentanoic acid

• ChemBase ID: 190477
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: C(=O)(NCCCCC(=O)O)N
• Canonical SMILES: OC(=O)CCCCNC(=O)N
• InChI: InChI=1S/C6H12N2O3/c7-6(11)8-4-2-1-3-5(9)10/h1-4H2,(H,9,10)(H3,7,8,11)
• InChIKey: JKFZKHRPJOYSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(carbamoylamino)pentanoic acid
• IUPAC Traditional name: ureidovaleric acid
• Synonyms: 5-[(aminocarbonyl)amino]pentanoic acid

Database IDs

• MDL Number: MFCD03006375
• PubChem SID: 164246387
• PubChem CID: 458589

CALCULATED PROPERTIES

• Acid pKa: 4.498288
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7335949
• LogD (pH = 7.4): -3.5022972
• Log P: -0.6919319
• Molar Refractivity: 38.1793 cm^3
• Polarizability: 14.773194 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -1.134

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds