2-[2-(2-amino-3-phenylpropanamido)acetamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide

• ChemBase ID: 131167
• Molecular Formular: C22H35N5O4S
• Molecular Mass: 465.6094
• Monoisotopic Mass: 465.24097563
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccccc1)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccccc1)N)CC(C)C
• InChI: InChI=1S/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)
• InChIKey: JIJRURCWBONLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-3-phenylpropanamido)acetamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
• IUPAC Traditional name: 2-[2-(2-amino-3-phenylpropanamido)acetamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
• Synonyms: Phe-Gly-Leu-Met-NH2; Substance P Fragment 8-11 acetate salt

Database IDs

• MDL Number: MFCD00133828
• PubChem SID: 24899451; 162225445
• PubChem CID: 4549313

CALCULATED PROPERTIES

• Acid pKa: 12.190313
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.1531575
• LogD (pH = 7.4): -0.48378578
• Log P: -0.0021102603
• Molar Refractivity: 125.0991 cm^3
• Polarizability: 49.242897 Å^3
• Polar Surface Area: 156.41 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% (HPLC)