CAS 83471-50-5|2-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}acetamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoic acid|α-CASE...

General Information

Structure

Molecular Formula

C₃₈H₅₇N₉O₉

Molecular Mass

783.91408

Exact Mass

783.42792445

Charge

InChI

InChI=1S/C38H57N9O9/c1-21(2)16-28(46-36(54)30(19-24-9-13-26(49)14-10-24)45-33(51)27(39)6-5-15-42-38(40)41)34(52)43-20-32(50)44-29(18-23-7-11-25(48)12-8-23)35(53)47-31(37(55)56)17-22(3)4/h7-14,21-22,27-31,48-49H,5-6,15-20,39H2,1-4H3,(H,43,52)(H,44,50)(H,45,51)(H,46,54)(H,47,53)(H,55,56)(H4,40,41,42)

InChIKey

KWLNZVXBGCEDOO-UHFFFAOYSA-N

Canonic Smiles

CC(CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CCCNC(=N)N)N)C

Isomeric Smiles

CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCNC(=N)N)C(=O)O

Calculated Properties

JChem

Acid pKa

3.4901187

H Acceptors

H Donor

LogD (pH = 5.5)

-3.376055

LogD (pH = 7.4)

-1.6998556

Log P

-1.3981371

Molar Refractivity

216.4632

Polarizability

80.22075

Polar Surface Area

311.18

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}acetamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoic acid

Synonyms

α-CASEIN, Fragment 90-95Arg-Tyr-Leu-Gly-Tyr-Leuα-Casein Fragment 90-95

IUPAC Traditional name

2-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}acetamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties