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890983-61-6 | 3-[(2-METHYLBUTANOYL)AMINO]BENZOIC ACID
CAS No: 890983-61-6 Catalog No: AG003YKC MDL No:MFCD07114406
Product Description
Catalog Number:
AG003YKC
Chemical Name:
3-[(2-METHYLBUTANOYL)AMINO]BENZOIC ACID
CAS Number:
890983-61-6
Molecular Formula:
C12H15NO3
Molecular Weight:
221.2524
MDL Number:
MFCD07114406
IUPAC Name:
3-(2-methylbutanoylamino)benzoic acid
InChI:
InChI=1S/C12H15NO3/c1-3-8(2)11(14)13-10-6-4-5-9(7-10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)
InChI Key:
YMBLRAJBSUMZCE-UHFFFAOYSA-N
SMILES:
CCC(C(=O)Nc1cccc(c1)C(=O)O)C
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.105g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
221.256g/mol
Monoisotopic Mass:
221.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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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