CAS 1187-50-4 | (S)-2-(2-(2-Amino-4-methylpentanamido)acetamido)acetic acid | CAS Number 1187-50-4

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1187-50-4 | (S)-2-(2-(2-Amino-4-methylpentanamido)acetamido)acetic acid

CAS No: 1187-50-4 Catalog No: AG003RCK MDL No:

Product Description

Catalog Number:

AG003RCK

Chemical Name:

(S)-2-(2-(2-Amino-4-methylpentanamido)acetamido)acetic acid

CAS Number:

1187-50-4

Molecular Formula:

C10H19N3O4

Molecular Weight:

245.2756

IUPAC Name:

2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetic acid

InChI:

InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1

InChI Key:

VWHGTYCRDRBSFI-ZETCQYMHSA-N

SMILES:

CC(C[C@@H](C(=O)NCC(=O)NCC(=O)O)N)C

EC Number:

214-698-1

Properties

Complexity:

291

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

245.138g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

245.279g/mol

Monoisotopic Mass:

245.138g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

122A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-3

Literature

Title	Journal
Fragmental modeling of hPepT2 and analysis of its binding features by docking studies and pharmacophore mapping.	Bioorganic & medicinal chemistry 20110801
Transport and signaling via the amino acid binding site of the yeast Gap1 amino acid transceptor.	Nature chemical biology 20090101
Three-dimensional quantitative structure-activity relationship analyses of beta-lactam antibiotics and tripeptides as substrates of the mammalian H+/peptide cotransporter PEPT1.	Journal of medicinal chemistry 20050630