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

• ChemBase ID: 204330
• Molecular Formular: C24H29N3O7
• Molecular Mass: 471.50296
• Monoisotopic Mass: 471.20055028
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C24H29N3O7/c1-12-13-8-15-16(24(2,3)4)11-33-18(15)10-19(13)34-22(31)14(12)9-20(28)27-17(21(29)30)6-5-7-26-23(25)32/h8,10-11,17H,5-7,9H2,1-4H3,(H,27,28)(H,29,30)(H3,25,26,32)/t17-/m0/s1
• InChIKey: JQUBPNHIXRNMHI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260240
• PubChem CID: 1768442

CALCULATED PROPERTIES

• Acid pKa: 3.4494805
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.3610674
• LogD (pH = 7.4): -1.7107443
• Log P: 1.679124
• Molar Refractivity: 122.0902 cm^3
• Polarizability: 48.061184 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds