CAS 83471-49-2|Arg-Tyr-Leu-Gly-Tyr-Leu-Glu|2-{2-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}acetamido)-3-(4-hydroxyphenyl)propanamido]-4-me...

General Information

Structure

Molecular Formula

C₄₃H₆₄N₁₀O₁₂

Molecular Mass

913.02806

Exact Mass

912.47051754

Charge

InChI

InChI=1S/C43H64N10O12/c1-23(2)18-31(52-41(63)34(21-26-9-13-28(55)14-10-26)51-37(59)29(44)6-5-17-47-43(45)46)38(60)48-22-35(56)49-33(20-25-7-11-27(54)12-8-25)40(62)53-32(19-24(3)4)39(61)50-30(42(64)65)15-16-36(57)58/h7-14,23-24,29-34,54-55H,5-6,15-22,44H2,1-4H3,(H,48,60)(H,49,56)(H,50,61)(H,51,59)(H,52,63)(H,53,62)(H,57,58)(H,64,65)(H4,45,46,47)

InChIKey

KZPMXRDAPJXTRU-UHFFFAOYSA-N

Canonic Smiles

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

Calculated Properties

JChem

Acid pKa

3.1150646

H Acceptors

H Donor

LogD (pH = 5.5)

-4.324744

LogD (pH = 7.4)

-4.4675183

Log P

-4.3248267

Molar Refractivity

244.551

Polarizability

91.25902

Polar Surface Area

377.58

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Arg-Tyr-Leu-Gly-Tyr-Leu-Gluα-CASEIN, Fragment 90-96

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

83471-49-2

PubChem CID

18413810

PubChem SID

162102915

Registration numbers

Properties

Product Information

Certificate of Analysis