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

• ChemBase ID: 199565
• Molecular Formular: C21H23N3O7
• Molecular Mass: 429.42322
• Monoisotopic Mass: 429.15360009
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C21H23N3O7/c1-10-9-30-16-8-17-13(6-12(10)16)11(2)14(20(28)31-17)7-18(25)24-15(19(26)27)4-3-5-23-21(22)29/h6,8-9,15H,3-5,7H2,1-2H3,(H,24,25)(H,26,27)(H3,22,23,29)/t15-/m0/s1
• InChIKey: GFAJISOGABINRS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255475
• PubChem CID: 1803947

CALCULATED PROPERTIES

• Acid pKa: 3.4502678
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3919472
• LogD (pH = 7.4): -2.7421627
• Log P: 0.64748913
• Molar Refractivity: 108.4655 cm^3
• Polarizability: 42.568398 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