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138775-03-8 | 1,2,4-Piperazinetricarboxylic acid, 1-(1,1-dimethylethyl) 4-(phenylmethyl) ester, (2S)-
CAS No: 138775-03-8 Catalog No: AG0019JX MDL No:MFCD02179111
Product Description
Catalog Number:
AG0019JX
Chemical Name:
1,2,4-Piperazinetricarboxylic acid, 1-(1,1-dimethylethyl) 4-(phenylmethyl) ester, (2S)-
CAS Number:
138775-03-8
Molecular Formula:
C18H23N2O6-
Molecular Weight:
363.3850
MDL Number:
MFCD02179111
IUPAC Name:
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
InChI:
InChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m0/s1
InChI Key:
SREPAMKILVVDSP-AWEZNQCLSA-N
SMILES:
[O-]C(=O)[C@@H]1CN(CCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
364.163g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
364.398g/mol
Monoisotopic Mass:
364.163g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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