3-[({[({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]propanoic acid

• ChemBase ID: 132864
• Molecular Formular: C16H19N5O8
• Molecular Mass: 409.35076
• Monoisotopic Mass: 409.12336259
• SMILES: c1cc(ccc1NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: O=C(NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])CNC(=O)CNC(=O)CCC(=O)O
• InChI: InChI=1S/C16H19N5O8/c22-12(5-6-16(26)27)17-7-13(23)18-8-14(24)19-9-15(25)20-10-1-3-11(4-2-10)21(28)29/h1-4H,5-9H2,(H,17,22)(H,18,23)(H,19,24)(H,20,25)(H,26,27)
• InChIKey: KWWNDIKPXGRBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[({[({[(4-nitrophenyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]propanoic acid
• Synonyms: N-Succinyl-Gly-Gly-Gly-p-nitroanilide

Database IDs

• CAS Number: 61043-71-8
• PubChem SID: 162227141
• PubChem CID: 71308604

CALCULATED PROPERTIES

• Acid pKa: 4.125661
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -3.7293236
• LogD (pH = 7.4): -5.422703
• Log P: -2.3400466
• Molar Refractivity: 97.5495 cm^3
• Polarizability: 36.319798 Å^3
• Polar Surface Area: 199.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C