3-[(2S)-4-(methylsulfanyl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanamido]propanoic acid

• ChemBase ID: 211544
• Molecular Formular: C25H30N2O7S
• Molecular Mass: 502.5799
• Monoisotopic Mass: 502.17737231
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)NCCC(=O)O)CCSC)C)cc1c(c2C)occ1C
• Canonical SMILES: CSCC[C@@H](C(=O)NCCC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H30N2O7S/c1-13-12-33-22-15(3)23-18(11-17(13)22)14(2)16(25(32)34-23)5-6-20(28)27-19(8-10-35-4)24(31)26-9-7-21(29)30/h11-12,19H,5-10H2,1-4H3,(H,26,31)(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: JCDSYMXJEDWHAY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-4-(methylsulfanyl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanamido]propanoic acid
• IUPAC Traditional name: 3-[(2S)-4-(methylsulfanyl)-2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanamido]propanoic acid

Database IDs

• PubChem SID: 164267454
• PubChem CID: 16403927

CALCULATED PROPERTIES

• Acid pKa: 4.093447
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0598003
• LogD (pH = 7.4): -0.62325066
• Log P: 2.4798052
• Molar Refractivity: 131.8676 cm^3
• Polarizability: 51.737015 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds