(2S)-5-carbamimidamido-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 195380
• Molecular Formular: C21H26N4O6
• Molecular Mass: 430.45434
• Monoisotopic Mass: 430.18523457
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CCCNC(=N)N)cc3)CCCC2
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H26N4O6/c22-21(23)24-9-3-6-16(19(27)28)25-18(26)11-30-12-7-8-14-13-4-1-2-5-15(13)20(29)31-17(14)10-12/h7-8,10,16H,1-6,9,11H2,(H,25,26)(H,27,28)(H4,22,23,24)/t16-/m0/s1
• InChIKey: GYCOYSMHIRLZTG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164251290
• PubChem CID: 1748852

CALCULATED PROPERTIES

• Acid pKa: 3.0809686
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.8690285
• LogD (pH = 7.4): -0.86768436
• Log P: -0.8677006
• Molar Refractivity: 120.8585 cm^3
• Polarizability: 42.574875 Å^3
• Polar Surface Area: 163.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds