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

• ChemBase ID: 199927
• Molecular Formular: C22H25N3O7
• Molecular Mass: 443.4498
• Monoisotopic Mass: 443.16925016
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C22H25N3O7/c1-10-12(3)31-17-9-18-14(7-13(10)17)11(2)15(21(29)32-18)8-19(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: AGCPBUPLYQAYEZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255837
• PubChem CID: 1756676

CALCULATED PROPERTIES

• Acid pKa: 3.4530063
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1897593
• LogD (pH = 7.4): -2.5418458
• Log P: 0.8470504
• Molar Refractivity: 113.6152 cm^3
• Polarizability: 44.32364 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