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

• ChemBase ID: 215048
• Molecular Formular: C23H27N3O7
• Molecular Mass: 457.47638
• Monoisotopic Mass: 457.18490022
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H27N3O7/c1-11-10-32-19-13(3)20-16(9-15(11)19)12(2)14(22(30)33-20)6-7-18(27)26-17(21(28)29)5-4-8-25-23(24)31/h9-10,17H,4-8H2,1-3H3,(H,26,27)(H,28,29)(H3,24,25,31)/t17-/m0/s1
• InChIKey: BFFIPTIWWCNIIO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270958
• PubChem CID: 16405695

CALCULATED PROPERTIES

• Acid pKa: 3.4925244
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.3934231
• LogD (pH = 7.4): -1.7721378
• Log P: 1.6054791
• Molar Refractivity: 118.1077 cm^3
• Polarizability: 46.157444 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