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10250-66-5 | β-Alanine, N-[(phenylamino)carbonyl]-
CAS No: 10250-66-5 Catalog No: AG0007LB MDL No:MFCD00099344
Product Description
Catalog Number:
AG0007LB
Chemical Name:
β-Alanine, N-[(phenylamino)carbonyl]-
CAS Number:
10250-66-5
Molecular Formula:
C10H12N2O3
Molecular Weight:
208.2139
MDL Number:
MFCD00099344
IUPAC Name:
3-(phenylcarbamoylamino)propanoic acid
InChI:
InChI=1S/C10H12N2O3/c13-9(14)6-7-11-10(15)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)(H2,11,12,15)
InChI Key:
IYVODFJSPSNFKO-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1)NCCC(=O)O
NSC Number:
87167
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.085g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
208.217g/mol
Monoisotopic Mass:
208.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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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