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

• ChemBase ID: 199602
• Molecular Formular: C22H25N3O7
• Molecular Mass: 443.4498
• Monoisotopic Mass: 443.16925016
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C22H25N3O7/c1-10-9-31-18-12(3)19-14(7-13(10)18)11(2)15(21(29)32-19)8-17(26)25-16(20(27)28)5-4-6-24-22(23)30/h7,9,16H,4-6,8H2,1-3H3,(H,25,26)(H,27,28)(H3,23,24,30)/t16-/m0/s1
• InChIKey: WECPSRWFLYCZDL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255512
• PubChem CID: 1804059

CALCULATED PROPERTIES

• Acid pKa: 3.4620893
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8671843
• LogD (pH = 7.4): -2.2254555
• Log P: 1.1609105
• Molar Refractivity: 113.5067 cm^3
• Polarizability: 44.326187 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds