CAS 131270-08-1 | Benzenebutanoic acid, β-amino-, (βR)- | CAS Number 131270-08-1

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131270-08-1 | Benzenebutanoic acid, β-amino-, (βR)-

CAS No: 131270-08-1 Catalog No: AG000VUJ MDL No:MFCD11615764

Product Description

Catalog Number:

AG000VUJ

Chemical Name:

Benzenebutanoic acid, β-amino-, (βR)-

CAS Number:

131270-08-1

Molecular Formula:

C10H13NO2

Molecular Weight:

179.2157

MDL Number:

MFCD11615764

IUPAC Name:

(3R)-3-amino-4-phenylbutanoic acid

InChI:

InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1

InChI Key:

OFVBLKINTLPEGH-SECBINFHSA-N

SMILES:

N[C@H](Cc1ccccc1)CC(=O)O

Properties

Complexity:

164

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

179.095g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

179.219g/mol

Monoisotopic Mass:

179.095g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

63.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-1.5

Literature

Title	Journal
The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements.	Bioorganic & medicinal chemistry letters 20091115
From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV.	Bioorganic & medicinal chemistry letters 20090815
Discovery of beta-homophenylalanine based pyrrolidin-2-ylmethyl amides and sulfonamides as highly potent and selective inhibitors of dipeptidyl peptidase IV.	Bioorganic & medicinal chemistry letters 20090801
1,3,5-Tri- and 1,3,4,5-tetra-substituted 1,4-diazepin-2-one solid-phase synthesis.	Journal of combinatorial chemistry 20080101
Analogues of arginine vasopressin and its agonist and antagonist modified in the N-terminal part of the molecule with l-beta-homophenylalanine.	The journal of peptide research : official journal of the American Peptide Society 20050401
Discovery of potent and selective beta-homophenylalanine based dipeptidyl peptidase IV inhibitors.	Bioorganic & medicinal chemistry letters 20040920