2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid

C17H23N3O6S — CID 119193093

IUPAC2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C17H23N3O6S/c1-12(2)9-19(11-16(22)23)17(24)13-3-5-14(6-4-13)27(25,26)20-8-7-18-15(21)10-20/h3-6,12H,7-11H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyCZFBPFYASFCUNG-UHFFFAOYSA-N
MW397.45 g/mol
LogP-0.01
Rot. Bonds7

About 2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid

2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid (PubChem CID 119193093) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid
PubChem CID119193093
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C17H23N3O6S/c1-12(2)9-19(11-16(22)23)17(24)13-3-5-14(6-4-13)27(25,26)20-8-7-18-15(21)10-20/h3-6,12H,7-11H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyCZFBPFYASFCUNG-UHFFFAOYSA-N
XLogP-0.01
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-aminopropan-2-yl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119583056
2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119202969
N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 31868237
2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119200443
N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 119659139
(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 119360362
2-[[4-(butan-2-ylsulfamoyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192606
4-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 31883493
2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192904
(2S,5S)-N,N-dimethyl-5-[[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]methyl]oxolane-2-carboxamide
CID 97256952
(2R,5S)-N,N-dimethyl-5-[[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]methyl]oxolane-2-carboxamide
CID 97256953
4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 120703077

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid (CID 119193093) is 2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1.
What is the InChIKey of 2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid?
The InChIKey is CZFBPFYASFCUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-12(2)9-19(11-16(22)23)17(24)13-3-5-14(6-4-13)27(25,26)20-8-7-18-15(21)10-20/h3-6,12H,7-11H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid?
2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid has a molecular weight of 397.45 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid is sourced from PubChem (CID 119193093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).