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

• ChemBase ID: 193397
• Molecular Formular: C21H25N3O7
• Molecular Mass: 431.4391
• Monoisotopic Mass: 431.16925016
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N)cc3)CCCC2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=O)N)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H25N3O7/c22-21(29)23-9-3-6-16(19(26)27)24-18(25)11-30-12-7-8-14-13-4-1-2-5-15(13)20(28)31-17(14)10-12/h7-8,10,16H,1-6,9,11H2,(H,24,25)(H,26,27)(H3,22,23,29)/t16-/m1/s1
• InChIKey: SPDVCKVVLULAFV-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249307
• PubChem CID: 1795983

CALCULATED PROPERTIES

• Acid pKa: 3.321776
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5658326
• LogD (pH = 7.4): -2.8250582
• Log P: 0.5963409
• Molar Refractivity: 108.2644 cm^3
• Polarizability: 41.95489 Å^3
• Polar Surface Area: 157.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds