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133115-50-1 | β-Alanine, N-[[(3-methylphenyl)amino]carbonyl]-
CAS No: 133115-50-1 Catalog No: AG0014AW MDL No:
Product Description
Catalog Number:
AG0014AW
Chemical Name:
β-Alanine, N-[[(3-methylphenyl)amino]carbonyl]-
CAS Number:
133115-50-1
Molecular Formula:
C11H14N2O3
Molecular Weight:
222.2405
IUPAC Name:
3-[(3-methylphenyl)carbamoylamino]propanoic acid
InChI:
InChI=1S/C11H14N2O3/c1-8-3-2-4-9(7-8)13-11(16)12-6-5-10(14)15/h2-4,7H,5-6H2,1H3,(H,14,15)(H2,12,13,16)
InChI Key:
UYWNZKGDFWEIAY-UHFFFAOYSA-N
SMILES:
O=C(Nc1cccc(c1)C)NCCC(=O)O
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.1g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
222.244g/mol
Monoisotopic Mass:
222.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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