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17896-84-3 | β-Alanine, N-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]- (9CI)
CAS No: 17896-84-3 Catalog No: AG0026IQ MDL No:MFCD00057147
Product Description
Catalog Number:
AG0026IQ
Chemical Name:
β-Alanine, N-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]- (9CI)
CAS Number:
17896-84-3
Molecular Formula:
C13H12N2O5
Molecular Weight:
276.2448
MDL Number:
MFCD00057147
IUPAC Name:
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoic acid
InChI:
InChI=1S/C13H12N2O5/c16-10(14-6-5-11(17)18)7-15-12(19)8-3-1-2-4-9(8)13(15)20/h1-4H,5-7H2,(H,14,16)(H,17,18)
InChI Key:
QEFDVIRGCVDRLF-UHFFFAOYSA-N
SMILES:
O=C(CN1C(=O)c2c(C1=O)cccc2)NCCC(=O)O
NSC Number:
514501
Properties
Complexity:
424
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.075g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
276.248g/mol
Monoisotopic Mass:
276.075g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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