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

• ChemBase ID: 200815
• Molecular Formular: C24H29N3O7
• Molecular Mass: 471.50296
• Monoisotopic Mass: 471.20055028
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c(CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C24H29N3O7/c1-11-14(4)33-20-13(3)21-17(10-16(11)20)12(2)15(23(31)34-21)7-8-19(28)27-18(22(29)30)6-5-9-26-24(25)32/h10,18H,5-9H2,1-4H3,(H,27,28)(H,29,30)(H3,25,26,32)/t18-/m0/s1
• InChIKey: UESRLRYKBLAEDM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256725
• PubChem CID: 1805670

CALCULATED PROPERTIES

• Acid pKa: 3.4928102
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.19358765
• LogD (pH = 7.4): -1.5724922
• Log P: 1.8050405
• Molar Refractivity: 123.2574 cm^3
• Polarizability: 47.91405 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