3-(2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid

• ChemBase ID: 131209
• Molecular Formular: C23H34N4O7S
• Molecular Mass: 510.60366
• Monoisotopic Mass: 510.21482045
• SMILES: CC(C)(C)OC(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H34N4O7S/c1-23(2,3)34-22(33)27-15(10-11-35-4)20(31)26-17(13-18(28)29)21(32)25-16(19(24)30)12-14-8-6-5-7-9-14/h5-9,15-17H,10-13H2,1-4H3,(H2,24,30)(H,25,32)(H,26,31)(H,27,33)(H,28,29)
• InChIKey: HWFGIKNBBLMMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-{2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid
• Synonyms: Boc-Met-Asp-Phe amide

Database IDs

• CAS Number: 5920-14-9
• MDL Number: MFCD00135084
• PubChem SID: 162225487
• PubChem CID: 3594984

CALCULATED PROPERTIES

• Acid pKa: 3.9404852
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.86735004
• LogD (pH = 7.4): -2.4928677
• Log P: 0.6993483
• Molar Refractivity: 129.5304 cm^3
• Polarizability: 50.8652 Å^3
• Polar Surface Area: 176.92 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

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