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

• ChemBase ID: 133035
• Molecular Formular: C20H31N5O6S
• Molecular Mass: 469.55504
• Monoisotopic Mass: 469.19950474
• SMILES: CC(=O)O.CSCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
• Canonical SMILES: CC(=O)O.NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)Cc1ccccc1
• InChI: InChI=1S/C18H27N5O4S.C2H4O2/c1-28-8-7-13(17(20)26)23-18(27)14(9-12-5-3-2-4-6-12)22-16(25)11-21-15(24)10-19;1-2(3)4/h2-6,13-14H,7-11,19H2,1H3,(H2,20,26)(H,21,24)(H,22,25)(H,23,27);1H3,(H,3,4)/t13-,14-;/m0./s1
• InChIKey: KVAIUEFXDTVWRV-IODNYQNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100929-59-7
• MDL Number: MFCD00133261
• PubChem SID: 162227312
• PubChem CID: 71308621

CALCULATED PROPERTIES

• Acid pKa: 12.089359
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -4.0859303
• LogD (pH = 7.4): -2.3976424
• Log P: -1.8249847
• Molar Refractivity: 106.9316 cm^3
• Polarizability: 41.904114 Å^3
• Polar Surface Area: 156.41 Å^2
• Rotatable Bonds: 12
• 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)