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

• ChemBase ID: 191052
• Molecular Formular: C21H28N4O6
• Molecular Mass: 432.47022
• Monoisotopic Mass: 432.20088464
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C
• InChI: InChI=1S/C21H28N4O6/c1-3-5-13-10-18(26)31-17-11-14(7-8-15(13)17)30-12(2)19(27)25-16(20(28)29)6-4-9-24-21(22)23/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,25,27)(H,28,29)(H4,22,23,24)/t12?,16-/m0/s1
• InChIKey: MAQWCHLPIMCYTG-INSVYWFGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246962
• PubChem CID: 16397615

CALCULATED PROPERTIES

• Acid pKa: -0.75531477
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.23233588
• LogD (pH = 7.4): -0.23074855
• Log P: -0.23076457
• Molar Refractivity: 122.7975 cm^3
• Polarizability: 43.287727 Å^3
• Polar Surface Area: 163.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds