(2S)-5-carbamimidamido-2-hydroxypentanoic acid

• ChemBase ID: 287300
• Molecular Formular: C6H13N3O3
• Molecular Mass: 175.18572
• Monoisotopic Mass: 175.09569129
• SMILES: O=C(O)[C@@H](O)CCCNC(=N)N
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)O
• InChI: InChI=1S/C6H13N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h4,10H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1
• InChIKey: BMFMQGXDDJALKQ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-hydroxypentanoic acid
• IUPAC Traditional name: argininic acid
• Synonyms: (S)-5-Guanidino-2-hydroxypentanoic acid

Database IDs

• CAS Number: 157-07-3
• MDL Number: MFCD00037762
• PubChem SID: 180672831
• PubChem CID: 160437

CALCULATED PROPERTIES

• Acid pKa: 3.6707067
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.032293
• LogD (pH = 7.4): -3.027068
• Log P: -3.027031
• Molar Refractivity: 52.2656 cm^3
• Polarizability: 16.068197 Å^3
• Polar Surface Area: 119.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%