(2S)-5-(carbamoylamino)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanoic acid

• ChemBase ID: 216686
• Molecular Formular: C22H25N3O7
• Molecular Mass: 443.4498
• Monoisotopic Mass: 443.16925016
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)c(co3)C)C
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C22H25N3O7/c1-10-7-15-18(19-17(10)11(2)9-31-19)12(3)13(21(29)32-15)8-16(26)25-14(20(27)28)5-4-6-24-22(23)30/h7,9,14H,4-6,8H2,1-3H3,(H,25,26)(H,27,28)(H3,23,24,30)/t14-/m0/s1
• InChIKey: FVSUWJOWIJISFG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164272596
• PubChem CID: 16406930

CALCULATED PROPERTIES

• Acid pKa: 4.0867934
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.26544273
• LogD (pH = 7.4): -1.9462835
• Log P: 1.1609105
• Molar Refractivity: 113.5067 cm^3
• Polarizability: 44.32674 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds