3-[(1-{[1-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid

• ChemBase ID: 132894
• Molecular Formular: C29H32N4O8
• Molecular Mass: 564.58638
• Monoisotopic Mass: 564.222014
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)Cc1ccccc1)C)C)CCC(=O)O
• InChI: InChI=1S/C29H32N4O8/c1-16-13-26(37)41-23-15-20(9-10-21(16)23)32-29(40)22(14-19-7-5-4-6-8-19)33-28(39)18(3)31-27(38)17(2)30-24(34)11-12-25(35)36/h4-10,13,15,17-18,22H,11-12,14H2,1-3H3,(H,30,34)(H,31,38)(H,32,40)(H,33,39)(H,35,36)
• InChIKey: HHPVJKZZYOXPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[1-({1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1-{[1-({1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid
• Synonyms: N-Succinyl-Ala-Ala-Phe-7-amido-4-methylcoumarin

Database IDs

• CAS Number: 71973-79-0
• MDL Number: MFCD00038448
• PubChem SID: 162227171; 24899814
• PubChem CID: 3265780

CALCULATED PROPERTIES

• Acid pKa: 4.0904903
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.23072524
• LogD (pH = 7.4): -1.9128133
• Log P: 1.1920967
• Molar Refractivity: 148.0981 cm^3
• Polarizability: 56.51447 Å^3
• Polar Surface Area: 180.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C