(2R)-2-[2-(carbamoylamino)acetamido]-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 190109
• Molecular Formular: C9H13N5O4
• Molecular Mass: 255.23062
• Monoisotopic Mass: 255.09675392
• SMILES: n1c(C[C@H](C(=O)O)NC(=O)CNC(=O)N)c[nH]c1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1c[nH]cn1)CNC(=O)N
• InChI: InChI=1S/C9H13N5O4/c10-9(18)12-3-7(15)14-6(8(16)17)1-5-2-11-4-13-5/h2,4,6H,1,3H2,(H,11,13)(H,14,15)(H,16,17)(H3,10,12,18)/t6-/m1/s1
• InChIKey: RNOHOHHBGLHDBO-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(carbamoylamino)acetamido]-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[2-(carbamoylamino)acetamido]-3-(1H-imidazol-4-yl)propanoic acid

Database IDs

• PubChem SID: 164246019
• PubChem CID: 16397435

CALCULATED PROPERTIES

• Acid pKa: 3.4612443
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.9436853
• LogD (pH = 7.4): -4.798854
• Log P: -3.9134307
• Molar Refractivity: 58.4173 cm^3
• Polarizability: 22.519407 Å^3
• Polar Surface Area: 150.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds