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19728-57-5 | Histidine, N-[(phenylmethoxy)carbonyl]-
CAS No: 19728-57-5 Catalog No: AG002APK MDL No:MFCD00065960
Product Description
Catalog Number:
AG002APK
Chemical Name:
Histidine, N-[(phenylmethoxy)carbonyl]-
CAS Number:
19728-57-5
Molecular Formula:
C14H15N3O4
Molecular Weight:
289.2866
MDL Number:
MFCD00065960
IUPAC Name:
3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
InChI:
InChI=1S/C14H15N3O4/c18-13(19)12(6-11-7-15-9-16-11)17-14(20)21-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,15,16)(H,17,20)(H,18,19)
InChI Key:
WCOJOHPAKJFUDF-UHFFFAOYSA-N
SMILES:
O=C(N[C@H](C(=O)O)Cc1c[nH]cn1)OCc1ccccc1
EC Number:
239-084-0
NSC Number:
169138
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.106g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
289.291g/mol
Monoisotopic Mass:
289.106g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Identification of some novel AHAS inhibitors via molecular docking and virtual screening approach. | Bioorganic & medicinal chemistry 20070101 |
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