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10101-30-1 | Histidine, N-acetyl-
CAS No: 10101-30-1 Catalog No: AG0003I8 MDL No:MFCD00065961
Product Description
Catalog Number:
AG0003I8
Chemical Name:
Histidine, N-acetyl-
CAS Number:
10101-30-1
Molecular Formula:
C8H11N3O3
Molecular Weight:
197.1912
MDL Number:
MFCD00065961
IUPAC Name:
2-acetamido-3-(1H-imidazol-5-yl)propanoic acid
InChI:
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChI Key:
KBOJOGQFRVVWBH-UHFFFAOYSA-N
SMILES:
CC(=O)N[C@H](C(=O)O)Cc1c[nH]cn1
NSC Number:
118364
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.08g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
197.194g/mol
Monoisotopic Mass:
197.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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