(2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-3-phenylpropanamido]-4-methylpentanamide; acetic acid

• ChemBase ID: 153343
• Molecular Formular: C21H33N5O6
• Molecular Mass: 451.51662
• Monoisotopic Mass: 451.2430838
• SMILES: CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN.CC(=O)O
• Canonical SMILES: CC(=O)O.NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H29N5O4.C2H4O2/c1-12(2)8-14(18(21)27)24-19(28)15(9-13-6-4-3-5-7-13)23-17(26)11-22-16(25)10-20;1-2(3)4/h3-7,12,14-15H,8-11,20H2,1-2H3,(H2,21,27)(H,22,25)(H,23,26)(H,24,28);1H3,(H,3,4)/t14-,15-;/m0./s1
• InChIKey: BIPXJRSFBIBQNG-YYLIZZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-3-phenylpropanamido]-4-methylpentanamide; acetic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[2-(2-aminoacetamido)acetamido]-3-phenylpropanamido]-4-methylpentanamide; acetic acid
• Synonyms: Gly-Gly-Phe-Leu-NH2; [des-Tyr1]-Leucine enkephalinamide acetate salt

Database IDs

• CAS Number: 100929-57-5
• MDL Number: MFCD00133259
• PubChem SID: 162247482
• PubChem CID: 71311647

CALCULATED PROPERTIES

• Acid pKa: 12.1280155
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.4832482
• LogD (pH = 7.4): -1.7949607
• Log P: -1.2223029
• Molar Refractivity: 103.5165 cm^3
• Polarizability: 40.67242 Å^3
• Polar Surface Area: 156.41 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

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C19H29N5O4