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1217457-67-4 | Benzenepropanoic acid, 4-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-methyl-, (αS,βS)-
CAS No: 1217457-67-4 Catalog No: AG0015OQ MDL No:
Product Description
Catalog Number:
AG0015OQ
Chemical Name:
Benzenepropanoic acid, 4-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-methyl-, (αS,βS)-
CAS Number:
1217457-67-4
Molecular Formula:
C15H20ClNO4
Molecular Weight:
313.7766
IUPAC Name:
(2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
InChI:
InChI=1S/C15H20ClNO4/c1-9(13(18)19)12(10-5-7-11(16)8-6-10)17-14(20)21-15(2,3)4/h5-9,12H,1-4H3,(H,17,20)(H,18,19)/t9-,12-/m0/s1
InChI Key:
NGZGAVAHPCNQJR-CABZTGNLSA-N
SMILES:
O=C(OC(C)(C)C)N[C@@H]([C@@H](C(=O)O)C)c1ccc(cc1)Cl
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
313.108g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
313.778g/mol
Monoisotopic Mass:
313.108g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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