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

• ChemBase ID: 200604
• Molecular Formular: C23H27N3O7
• Molecular Mass: 457.47638
• Monoisotopic Mass: 457.18490022
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: Cc1c(CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C23H27N3O7/c1-11-13(3)32-18-10-19-16(9-15(11)18)12(2)14(22(30)33-19)6-7-20(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: VQVKSMMUBYVEBQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256514
• PubChem CID: 1758323

CALCULATED PROPERTIES

• Acid pKa: 3.47868
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.7205867
• LogD (pH = 7.4): -2.0900373
• Log P: 1.2916191
• Molar Refractivity: 118.2162 cm^3
• Polarizability: 46.154892 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