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1018548-98-5

1018548-98-5 | β-Alanine, N-[[(2-phenylethyl)amino]carbonyl]-

CAS No: 1018548-98-5 Catalog No: AG0005QT MDL No:

Product Description

Catalog Number:
AG0005QT
Chemical Name:
β-Alanine, N-[[(2-phenylethyl)amino]carbonyl]-
CAS Number:
1018548-98-5
Molecular Formula:
C12H16N2O3
Molecular Weight:
236.2670
IUPAC Name:
3-(2-phenylethylcarbamoylamino)propanoic acid
InChI:
InChI=1S/C12H16N2O3/c15-11(16)7-9-14-12(17)13-8-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)(H2,13,14,17)
InChI Key:
ZPLGWOLUOWDBMQ-UHFFFAOYSA-N
SMILES:
O=C(NCCC(=O)O)NCCc1ccccc1

Properties

Complexity:
250  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.116g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
236.271g/mol
Monoisotopic Mass:
236.116g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  

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