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

• ChemBase ID: 206674
• Molecular Formular: C28H29N3O7
• Molecular Mass: 519.54576
• Monoisotopic Mass: 519.20055028
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C28H29N3O7/c1-15-18(10-11-24(32)31-21(26(33)34)9-6-12-30-28(29)36)27(35)38-22-14-23-20(13-19(15)22)25(16(2)37-23)17-7-4-3-5-8-17/h3-5,7-8,13-14,21H,6,9-12H2,1-2H3,(H,31,32)(H,33,34)(H3,29,30,36)/t21-/m0/s1
• InChIKey: FCAKWBWRDKWMAT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262584
• PubChem CID: 1776817

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.9571627
• Log P: 2.4254231
• Molar Refractivity: 138.3112 cm^3
• Polarizability: 55.271297 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 3.475449
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.41011497

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds