(2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 194464
• Molecular Formular: C20H31N5O5
• Molecular Mass: 421.49064
• Monoisotopic Mass: 421.23251912
• SMILES: C(=O)(N[C@@H](C(=O)O)CCCNC(=N)N)[C@H](NC(=O)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C20H31N5O5/c1-13(2)11-16(25-20(29)30-12-14-7-4-3-5-8-14)17(26)24-15(18(27)28)9-6-10-23-19(21)22/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)/t15-,16-/m1/s1
• InChIKey: KFBDTHSSJMQGMW-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-5-carbamimidamidopentanoic acid

Database IDs

• PubChem SID: 164250374
• PubChem CID: 7082954

CALCULATED PROPERTIES

• Acid pKa: 3.593686
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.25811824
• LogD (pH = 7.4): -0.25374177
• Log P: -0.25372857
• Molar Refractivity: 120.5741 cm^3
• Polarizability: 42.80882 Å^3
• Polar Surface Area: 166.63 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds