2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 155423
• Molecular Formular: C20H29N3O5S2
• Molecular Mass: 455.59136
• Monoisotopic Mass: 455.15486304
• SMILES: CSCCC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCSC)C(=O)O)NC=O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)Cc1ccccc1)NC=O
• InChI: InChI=1S/C20H29N3O5S2/c1-29-10-8-15(21-13-24)18(25)23-17(12-14-6-4-3-5-7-14)19(26)22-16(20(27)28)9-11-30-2/h3-7,13,15-17H,8-12H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)(H,27,28)
• InChIKey: BSSXRCLBQLQBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid
• Synonyms: N-Formyl-Met-Phe-Met

Database IDs

• CAS Number: 59881-02-6
• MDL Number: MFCD00038675
• PubChem SID: 162249561; 24894824
• PubChem CID: 4184409

CALCULATED PROPERTIES

• Acid pKa: 3.8731725
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.55398935
• LogD (pH = 7.4): -2.149671
• Log P: 1.0775818
• Molar Refractivity: 118.8418 cm^3
• Polarizability: 46.432156 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 14
• 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

Product Information

• Purity: ≥97% (TLC)
• Empirical Formula (Hill Notation): C20H29N3O5S2