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4515-21-3 | Z-DL-Asp-OH
CAS No: 4515-21-3 Catalog No: AG003SVL MDL No:MFCD00063181
Product Description
Catalog Number:
AG003SVL
Chemical Name:
Z-DL-Asp-OH
CAS Number:
4515-21-3
Molecular Formula:
C12H13NO6
Molecular Weight:
267.2347
MDL Number:
MFCD00063181
IUPAC Name:
2-(phenylmethoxycarbonylamino)butanedioic acid
InChI:
InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)
InChI Key:
XYXYXSKSTZAEJW-UHFFFAOYSA-N
SMILES:
O=C(NC(C(=O)O)CC(=O)O)OCc1ccccc1
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.074g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
267.237g/mol
Monoisotopic Mass:
267.074g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Identification of some novel AHAS inhibitors via molecular docking and virtual screening approach. | Bioorganic & medicinal chemistry 20070101 |
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