2-(carbamoylamino)pentanedioic acid

• ChemBase ID: 196891
• Molecular Formular: C6H10N2O5
• Molecular Mass: 190.154
• Monoisotopic Mass: 190.05897143
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)O)N
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)N
• InChI: InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)
• InChIKey: LCQLHJZYVOQKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)pentanedioic acid
• IUPAC Traditional name: 2-(carbamoylamino)pentanedioic acid
• Synonyms: 2-[(aminocarbonyl)amino]pentanedioic acid

Database IDs

• MDL Number: MFCD02315370
• PubChem SID: 164252801
• PubChem CID: 3679006

CALCULATED PROPERTIES

• Acid pKa: 3.3578658
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.880097
• LogD (pH = 7.4): -7.917335
• Log P: -1.446561
• Molar Refractivity: 39.4082 cm^3
• Polarizability: 15.514146 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -1.715

Product Information

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