(2S)-5-carbamimidamido-2-[(4-nitrophenyl)formamido]pentanoic acid

• ChemBase ID: 806194
• Molecular Formular: C13H17N5O5
• Molecular Mass: 323.30458
• Monoisotopic Mass: 323.12296867
• SMILES: C(=O)([C@H](CCCNC(=N)N)NC(=O)c1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])N[C@H](C(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C13H17N5O5/c14-13(15)16-7-1-2-10(12(20)21)17-11(19)8-3-5-9(6-4-8)18(22)23/h3-6,10H,1-2,7H2,(H,17,19)(H,20,21)(H4,14,15,16)/t10-/m0/s1
• InChIKey: GMUZONCGCFZJPY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-[(4-nitrophenyl)formamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-[(4-nitrophenyl)formamido]pentanoic acid
• Synonyms: (S)-5-GUANIDINO-2-(4-NITROBENZAMIDO)PENTANOIC ACID

Database IDs

• CAS Number: 3908/12/1

CALCULATED PROPERTIES

• Acid pKa: 2.846515
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.5216726
• LogD (pH = 7.4): -1.5208924
• Log P: -1.5209018
• Molar Refractivity: 90.3579 cm^3
• Polarizability: 29.79242 Å^3
• Polar Surface Area: 171.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%