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

• ChemBase ID: 216496
• Molecular Formular: C23H27N3O7
• Molecular Mass: 457.47638
• Monoisotopic Mass: 457.18490022
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C23H27N3O7/c1-10-8-16-19(20-18(10)11(2)13(4)32-20)12(3)14(22(30)33-16)9-17(27)26-15(21(28)29)6-5-7-25-23(24)31/h8,15H,5-7,9H2,1-4H3,(H,26,27)(H,28,29)(H3,24,25,31)/t15-/m0/s1
• InChIKey: HVOOGRPYRLXYIR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272406
• PubChem CID: 16406809

CALCULATED PROPERTIES

• Acid pKa: 4.089214
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.063569635
• LogD (pH = 7.4): -1.7452164
• Log P: 1.3604718
• Molar Refractivity: 118.6564 cm^3
• Polarizability: 46.082558 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