(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanamide; acetic acid

• ChemBase ID: 133899
• Molecular Formular: C31H44N6O8
• Molecular Mass: 628.71646
• Monoisotopic Mass: 628.3220624
• SMILES: C[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)N.CC(=O)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1)C)N.CC(=O)O
• InChI: InChI=1S/C29H40N6O6.C2H4O2/c1-17(2)13-23(26(31)38)35-29(41)24(15-19-7-5-4-6-8-19)34-25(37)16-32-27(39)18(3)33-28(40)22(30)14-20-9-11-21(36)12-10-20;1-2(3)4/h4-12,17-18,22-24,36H,13-16,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)(H,35,41);1H3,(H,3,4)/t18-,22+,23+,24+;/m1./s1
• InChIKey: CQOMFFDBVNJVDP-KBUZRCILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanamide; acetic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-4-methylpentanamide; acetic acid
• Synonyms: Tyr-D-Ala-Gly-Phe-Leu-NH2; [D-Ala2]-Leucine enkephalinamide acetate salt

Database IDs

• CAS Number: 100929-55-3
• MDL Number: MFCD00133954
• PubChem SID: 162228176
• PubChem CID: 71308736

CALCULATED PROPERTIES

• Acid pKa: 9.509423
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -2.0095584
• LogD (pH = 7.4): -0.3387572
• Log P: 0.022381287
• Molar Refractivity: 151.9077 cm^3
• Polarizability: 59.44861 Å^3
• Polar Surface Area: 205.74 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

Product Information

• Purity: ≥95% (HPLC)