CAS 69275-10-1|ANOREXIGENIC PEPTIDE|2-[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]acetic acid|pyroGlu-His-Gly|[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propan...

General Information

Structure

Molecular Formula

C₁₃H₁₇N₅O₅

Molecular Mass

323.30458

Exact Mass

323.12296867

Charge

InChI

InChI=1S/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14-6-16-7)12(22)15-5-11(20)21/h4,6,8-9H,1-3,5H2,(H,14,16)(H,15,22)(H,17,19)(H,18,23)(H,20,21)

InChIKey

GVCTYSKUHKXJDZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CNC(=O)C(NC(=O)C1CCC(=O)N1)Cc1nc[nH]c1

Isomeric Smiles

OC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1

Calculated Properties

JChem

Acid pKa

3.5495505

H Acceptors

H Donor

LogD (pH = 5.5)

-4.1409974

LogD (pH = 7.4)

-4.8599052

Log P

-4.117848

Molar Refractivity

75.7504

Polarizability

29.233994

Polar Surface Area

153.28

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

ANOREXIGENIC PEPTIDEpyroGlu-His-GlypGlu-His-Gly acetate salt

IUPAC name

2-[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]acetic acid 2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]acetic acid

IUPAC Traditional name

[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]acetic acid [3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]acetic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties