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159990-12-2 | Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methoxy-, (βS)-
CAS No: 159990-12-2 Catalog No: AG001RKX MDL No:MFCD03427900
Product Description
Catalog Number:
AG001RKX
Chemical Name:
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methoxy-, (βS)-
CAS Number:
159990-12-2
Molecular Formula:
C15H21NO5
Molecular Weight:
295.3309
MDL Number:
MFCD03427900
IUPAC Name:
(3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
InChI:
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChI Key:
OPAAZWPTEYZZIW-LBPRGKRZSA-N
SMILES:
COc1ccc(cc1)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
295.142g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
295.335g/mol
Monoisotopic Mass:
295.142g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
84.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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