(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]-4-carboxybutanamido]-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid

• ChemBase ID: 134178
• Molecular Formular: C30H45N5O10
• Molecular Mass: 635.7058
• Monoisotopic Mass: 635.31664267
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)N
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)O)CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)N)C
• InChI: InChI=1S/C30H45N5O10/c1-16(2)14-22(34-26(40)19(31)15-18-8-6-5-7-9-18)29(43)33-20(10-12-23(36)37)27(41)32-21(11-13-24(38)39)28(42)35-25(17(3)4)30(44)45/h5-9,16-17,19-22,25H,10-15,31H2,1-4H3,(H,32,41)(H,33,43)(H,34,40)(H,35,42)(H,36,37)(H,38,39)(H,44,45)/t19-,20-,21-,22-,25-/m0/s1
• InChIKey: QIFCKXCILLESCU-XHVFSLISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]-4-carboxybutanamido]-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]-4-carboxybutanamido]-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid
• Synonyms: Phe-Leu-Glu-Glu-Val

Database IDs

• CAS Number: 104180-33-8
• MDL Number: MFCD00076878
• PubChem SID: 24898632; 162228455
• PubChem CID: 3080874

CALCULATED PROPERTIES

• Acid pKa: 3.1144533
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.075033
• LogD (pH = 7.4): -8.484737
• Log P: -2.2122438
• Molar Refractivity: 158.5559 cm^3
• Polarizability: 62.638016 Å^3
• Polar Surface Area: 254.32 Å^2
• Rotatable Bonds: 20
• 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: ≥97% (HPLC)

DETAILS

Sigma Aldrich - P5398

Substrates
Substrate for vitamin K-dependent carboxylation studies.