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2820-44-2 | Benzoic acid, 2-[[[1-(aminocarbonyl)-3-carboxypropyl]amino]carbonyl]-
CAS No: 2820-44-2 Catalog No: AG002NLP MDL No:
Product Description
Catalog Number:
AG002NLP
Chemical Name:
Benzoic acid, 2-[[[1-(aminocarbonyl)-3-carboxypropyl]amino]carbonyl]-
CAS Number:
2820-44-2
Molecular Formula:
C13H14N2O6
Molecular Weight:
294.2601
IUPAC Name:
2-[(1-amino-4-carboxy-1-oxobutan-2-yl)carbamoyl]benzoic acid
InChI:
InChI=1S/C13H14N2O6/c14-11(18)9(5-6-10(16)17)15-12(19)7-3-1-2-4-8(7)13(20)21/h1-4,9H,5-6H2,(H2,14,18)(H,15,19)(H,16,17)(H,20,21)
InChI Key:
JOAOKNHCUKCBBE-UHFFFAOYSA-N
SMILES:
OC(=O)CCC(C(=O)N)NC(=O)c1ccccc1C(=O)O
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.085g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
294.263g/mol
Monoisotopic Mass:
294.085g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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