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100564-78-1 | Benzenebutanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)-
CAS No: 100564-78-1 Catalog No: AG0002CL MDL No:MFCD00076904
Product Description
Catalog Number:
AG0002CL
Chemical Name:
Benzenebutanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)-
CAS Number:
100564-78-1
Molecular Formula:
C15H21NO4
Molecular Weight:
279.3315
MDL Number:
MFCD00076904
IUPAC Name:
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
InChI:
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChI Key:
MCODLPJUFHPVQP-LBPRGKRZSA-N
SMILES:
OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc1ccccc1
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
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:
2
Isotope Atom Count:
0
Molecular Weight:
279.336g/mol
Monoisotopic Mass:
279.147g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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