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

• ChemBase ID: 204182
• Molecular Formular: C26H33N3O7
• Molecular Mass: 499.55612
• Monoisotopic Mass: 499.23185041
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C26H33N3O7/c1-13-15(8-9-20(30)29-19(23(31)32)7-6-10-28-25(27)34)24(33)36-22-14(2)21-17(11-16(13)22)18(12-35-21)26(3,4)5/h11-12,19H,6-10H2,1-5H3,(H,29,30)(H,31,32)(H3,27,28,34)/t19-/m0/s1
• InChIKey: JXHDLHVFDBZEDL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260092
• PubChem CID: 1768047

CALCULATED PROPERTIES

• Acid pKa: 3.491795
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.63751096
• LogD (pH = 7.4): -0.74071795
• Log P: 2.637114
• Molar Refractivity: 131.7324 cm^3
• Polarizability: 51.65531 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds