(2S)-5-carbamimidamido-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

• ChemBase ID: 182889
• Molecular Formular: C24H26N4O6
• Molecular Mass: 466.48644
• Monoisotopic Mass: 466.18523457
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)cc2)c1ccccc1
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C24H26N4O6/c1-14(22(30)28-19(23(31)32)8-5-11-27-24(25)26)33-16-9-10-17-18(15-6-3-2-4-7-15)13-21(29)34-20(17)12-16/h2-4,6-7,9-10,12-14,19H,5,8,11H2,1H3,(H,28,30)(H,31,32)(H4,25,26,27)/t14?,19-/m0/s1
• InChIKey: SMROCEATAOXDCX-PKDNWHCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}pentanoic acid

Database IDs

• PubChem SID: 164238799
• PubChem CID: 16395554

CALCULATED PROPERTIES

• Acid pKa: -0.7553015
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.012374841
• LogD (pH = 7.4): 0.013918334
• Log P: 0.013900936
• Molar Refractivity: 142.8662 cm^3
• Polarizability: 47.312775 Å^3
• Polar Surface Area: 163.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *D-isomer
• Classification: Derivatives & analogs of Natural Compounds