2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-4-methylpentanoic acid

• ChemBase ID: 103876
• Molecular Formular: C31H47N5O10
• Molecular Mass: 649.73238
• Monoisotopic Mass: 649.33229273
• SMILES: CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)O)CCC(=O)O)NC(=O)C(Cc1ccccc1)N)C
• InChI: InChI=1S/C31H47N5O10/c1-17(2)14-23(35-27(41)20(32)16-19-8-6-5-7-9-19)30(44)34-21(10-12-25(37)38)28(42)33-22(11-13-26(39)40)29(43)36-24(31(45)46)15-18(3)4/h5-9,17-18,20-24H,10-16,32H2,1-4H3,(H,33,42)(H,34,44)(H,35,41)(H,36,43)(H,37,38)(H,39,40)(H,45,46)
• InChIKey: JNBCIUTTWUUDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-4-methylpentanoic acid
• Synonyms: Phe-Leu-Glu-Glu-Leu; PHE-LEU-GLU-GLU-LEU

Database IDs

• CAS Number: 69729-06-2
• MDL Number: MFCD00076877
• PubChem SID: 162103205; 24898663
• PubChem CID: 4624748

CALCULATED PROPERTIES

• Acid pKa: 3.0973146
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.821684
• LogD (pH = 7.4): -8.185372
• Log P: -1.8448677
• Molar Refractivity: 163.2339 cm^3
• Polarizability: 64.4645 Å^3
• Polar Surface Area: 254.32 Å^2
• Rotatable Bonds: 21
• 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

MP Biomedicals - 02153161

Useful as a substrate for studies of the γ-carboxylation of glutamic acid by the vitamin K-dependent carboxylation system.

Sigma Aldrich - P5523

Substrates
Substrate for vitamin K-dependent carboxylation studies.