CAS 181996-08-7 | 1H-Imidazole-4-propanoic acid, α-amino-2,3-dihydro-2-oxo- | CAS Number 181996-08-7

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181996-08-7 | 1H-Imidazole-4-propanoic acid, α-amino-2,3-dihydro-2-oxo-

CAS No: 181996-08-7 Catalog No: AG001NBU MDL No:MFCD21336566

Product Description

Catalog Number:

AG001NBU

Chemical Name:

1H-Imidazole-4-propanoic acid, α-amino-2,3-dihydro-2-oxo-

CAS Number:

181996-08-7

Molecular Formula:

C6H9N3O3

Molecular Weight:

171.1540

MDL Number:

MFCD21336566

IUPAC Name:

(2S)-2-amino-3-(2-oxo-1,3-dihydroimidazol-4-yl)propanoic acid

InChI:

InChI=1S/C6H9N3O3/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1

InChI Key:

KXHSJJRXZAKKRP-BYPYZUCNSA-N

SMILES:

OC(=O)C(Cc1c[nH]c(=O)[nH]1)N

Properties

Complexity:

248

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

171.064g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

171.156g/mol

Monoisotopic Mass:

171.064g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

104A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-4.2

Literature

Title	Journal
Structural and functional characterization of 2-oxo-histidine in oxidized PerR protein.	Nature chemical biology 20090101
Structural study of copper(I)-bleomycin.	Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20040401
Axial ligation of Fe(II)-bleomycin probed by XANES spectroscopy.	Inorganic chemistry 20040322
Molecular modeling of the three-dimensional structure of Fe(II)-bleomycin: are the Co(II) and Fe(II) adducts isostructural?	Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20020301