(2S)-5-(carbamoylamino)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase ID: 198687
• Molecular Formular: C23H27N3O7
• Molecular Mass: 457.47638
• Monoisotopic Mass: 457.18490022
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C23H27N3O7/c1-10-13(4)32-19-12(3)20-15(8-14(10)19)11(2)16(22(30)33-20)9-18(27)26-17(21(28)29)6-5-7-25-23(24)31/h8,17H,5-7,9H2,1-4H3,(H,26,27)(H,28,29)(H3,24,25,31)/t17-/m0/s1
• InChIKey: ZIEDKUBMAUXDOD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164254597
• PubChem CID: 1753187

CALCULATED PROPERTIES

• Acid pKa: 3.4647326
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6650861
• LogD (pH = 7.4): -2.0251505
• Log P: 1.3604718
• Molar Refractivity: 118.6564 cm^3
• Polarizability: 46.08202 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