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127106-71-2 | Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-nitro-, (βS)-
CAS No: 127106-71-2 Catalog No: AG000WOY MDL No:MFCD01076286
Product Description
Catalog Number:
AG000WOY
Chemical Name:
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-nitro-, (βS)-
CAS Number:
127106-71-2
Molecular Formula:
C15H20N2O6
Molecular Weight:
324.3291
MDL Number:
MFCD01076286
IUPAC Name:
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
InChI:
InChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChI Key:
HTDDLFNQWIQXQX-NSHDSACASA-N
SMILES:
OC(=O)C[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
324.132g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
324.333g/mol
Monoisotopic Mass:
324.132g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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