(3S)-3-[(2S)-2-[(2R)-2-acetamido-3,3-dimethylbutanamido]-3,3-dimethylbutanamido]-2,2-dimethyl-N-[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]butanediamide

• ChemBase ID: 155695
• Molecular Formular: C33H48N6O8
• Molecular Mass: 656.76962
• Monoisotopic Mass: 656.35336253
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)(C)C(=O)N)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](C(C)(C)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H](C(C)(C)C)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](C(C(=O)N)(C)C)C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C33H48N6O8/c1-16-14-22(41)47-21-15-19(12-13-20(16)21)37-26(42)17(2)35-29(45)25(33(10,11)30(34)46)39-28(44)24(32(7,8)9)38-27(43)23(31(4,5)6)36-18(3)40/h12-15,17,23-25H,1-11H3,(H2,34,46)(H,35,45)(H,36,40)(H,37,42)(H,38,43)(H,39,44)/t17-,23-,24+,25+/m0/s1
• InChIKey: BPXWGHGGONTPAN-DOSYHTAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2S)-2-[(2R)-2-acetamido-3,3-dimethylbutanamido]-3,3-dimethylbutanamido]-2,2-dimethyl-N-[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]butanediamide
• IUPAC Traditional name: (3S)-3-[(2S)-2-[(2R)-2-acetamido-3,3-dimethylbutanamido]-3,3-dimethylbutanamido]-2,2-dimethyl-N-[(1S)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl]butanediamide
• Synonyms: N-Acetyl-Gly(t-butyl)-Gly(t-butyl)-Asn(Methyl)2-Ala-7-amido-4-methylcoumarin

Database IDs

• CAS Number: 204909-38-6
• MDL Number: MFCD03452807
• PubChem SID: 162249833
• PubChem CID: 71312204

CALCULATED PROPERTIES

• Acid pKa: 11.687603
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 1.3556261
• LogD (pH = 7.4): 1.3556069
• Log P: 1.3556268
• Molar Refractivity: 173.6037 cm^3
• Polarizability: 67.24331 Å^3
• Polar Surface Area: 214.89 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid

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)
• Empirical Formula (Hill Notation): C33H48N6O8

DETAILS

Sigma Aldrich - A2347

Amino Acid Sequence
Ac-tBu-Gly-tBu-Gly-Asn(Me)2-Ala-AMC
General description
Short human cytomegalovirus (HCMV) protease substrate.