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289889-03-8 | β-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-N-(phenylmethyl)-
CAS No: 289889-03-8 Catalog No: AG002V3Q MDL No:MFCD04037900
Product Description
Catalog Number:
AG002V3Q
Chemical Name:
β-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-N-(phenylmethyl)-
CAS Number:
289889-03-8
Molecular Formula:
C15H21NO4
Molecular Weight:
279.3315
MDL Number:
MFCD04037900
IUPAC Name:
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
InChI:
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16(10-9-13(17)18)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18)
InChI Key:
BYHPOBHBBHWAIW-UHFFFAOYSA-N
SMILES:
O=C(N(Cc1ccccc1)CCC(=O)O)OC(C)(C)C
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.147g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.336g/mol
Monoisotopic Mass:
279.147g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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