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78859-46-8 | 2-Piperazineaceticacid, 5-(1-methylethyl)-3,6-dioxo-, (2S,5S)-
CAS No: 78859-46-8 Catalog No: AG00553I MDL No:MFCD01704173
Product Description
Catalog Number:
AG00553I
Chemical Name:
2-Piperazineaceticacid, 5-(1-methylethyl)-3,6-dioxo-, (2S,5S)-
CAS Number:
78859-46-8
Molecular Formula:
C9H14N2O4
Molecular Weight:
214.2185
MDL Number:
MFCD01704173
IUPAC Name:
2-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]acetic acid
InChI:
InChI=1S/C9H14N2O4/c1-4(2)7-9(15)10-5(3-6(12)13)8(14)11-7/h4-5,7H,3H2,1-2H3,(H,10,15)(H,11,14)(H,12,13)/t5-,7-/m0/s1
InChI Key:
XPFDXOQLCBSANS-FSPLSTOPSA-N
SMILES:
CC([C@@H]1NC(=O)[C@@H](NC1=O)CC(=O)O)C
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
214.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
214.221g/mol
Monoisotopic Mass:
214.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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