6-(carbamoylamino)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanoic acid

• ChemBase ID: 203293
• Molecular Formular: C24H29N3O7
• Molecular Mass: 471.50296
• Monoisotopic Mass: 471.20055028
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)O)CCCCNC(=O)N
• Canonical SMILES: O=C(NC(C(=O)O)CCCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H29N3O7/c1-12-14(3)33-19-11-20-17(10-16(12)19)13(2)15(23(31)34-20)7-8-21(28)27-18(22(29)30)6-4-5-9-26-24(25)32/h10-11,18H,4-9H2,1-3H3,(H,27,28)(H,29,30)(H3,25,26,32)
• InChIKey: YCRNUHVFVUSPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(carbamoylamino)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanoic acid
• IUPAC Traditional name: 6-(carbamoylamino)-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)hexanoic acid

Database IDs

• PubChem SID: 164259203
• PubChem CID: 5096306

CALCULATED PROPERTIES

• Acid pKa: 3.5400333
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.21700574
• LogD (pH = 7.4): -1.6268632
• Log P: 1.7361878
• Molar Refractivity: 122.8172 cm^3
• Polarizability: 47.987087 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds