2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-3-(phosphonooxy)propanamido]-4-methylpentanamido]acetic acid

• ChemBase ID: 153779
• Molecular Formular: C32H62N13O12P
• Molecular Mass: 851.888341
• Monoisotopic Mass: 851.43785112
• SMILES: C[C@@H](C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)N
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CCCNC(=N)N)CCCNC(=N)N)C)COP(=O)(O)O)C
• InChI: InChI=1S/C32H62N13O12P/c1-16(2)12-19(33)26(49)42-21(9-7-11-39-32(36)37)29(52)43-20(8-6-10-38-31(34)35)28(51)41-18(5)25(48)45-23(15-57-58(54,55)56)30(53)44-22(13-17(3)4)27(50)40-14-24(46)47/h16-23H,6-15,33H2,1-5H3,(H,40,50)(H,41,51)(H,42,49)(H,43,52)(H,44,53)(H,45,48)(H,46,47)(H4,34,35,38)(H4,36,37,39)(H2,54,55,56)/t18-,19-,20-,21-,22-,23-/m0/s1
• InChIKey: MDIPDXVLGWCSIU-LLINQDLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-3-(phosphonooxy)propanamido]-4-methylpentanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-3-(phosphonooxy)propanamido]-4-methylpentanamido]acetic acid
• Synonyms: Kinase Domain of Pyruvate Kinase porcine

Database IDs

• MDL Number: MFCD02094692
• PubChem SID: 162247918
• PubChem CID: 13783725

CALCULATED PROPERTIES

• Acid pKa: 1.3641353
• H Acceptors: 18
• H Donor: 16
• LogD (pH = 5.5): -11.056785
• LogD (pH = 7.4): -10.394407
• Log P: -10.400201
• Molar Refractivity: 226.4032 cm^3
• Polarizability: 80.352745 Å^3
• Polar Surface Area: 428.48 Å^2
• Rotatable Bonds: 28
• 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)
• Empirical Formula (Hill Notation): C32H62N12O13P

DETAILS

Sigma Aldrich - K4388

Amino Acid Sequence
Leu-Arg-Arg-Ala-pSer-Leu-Gly