2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid

C16H21N3O6S — CID 119200443

IUPAC2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
SMILESCN(C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H21N3O6S/c1-16(2,15(22)23)18(3)14(21)11-4-6-12(7-5-11)26(24,25)19-9-8-17-13(20)10-19/h4-7H,8-10H2,1-3H3,(H,17,20)(H,22,23)
InChIKeyKNAZFWHBYALGPN-UHFFFAOYSA-N
MW383.43 g/mol
LogP-0.26
Rot. Bonds5

About 2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid

2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid (PubChem CID 119200443) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
PubChem CID119200443
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
SMILESCN(C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H21N3O6S/c1-16(2,15(22)23)18(3)14(21)11-4-6-12(7-5-11)26(24,25)19-9-8-17-13(20)10-19/h4-7H,8-10H2,1-3H3,(H,17,20)(H,22,23)
InChIKeyKNAZFWHBYALGPN-UHFFFAOYSA-N
XLogP-0.26
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.26
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
4-(4-tert-butylphenyl)sulfonylpiperazin-2-one
CID 2465157
2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid
CID 119193093
N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 119659139
N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 31868237
(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 119360362
4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 43311495
4-(4-aminophenyl)sulfonylpiperazin-2-one
CID 16783955
4-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 31883493
(2R,5S)-N,N-dimethyl-5-[[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]methyl]oxolane-2-carboxamide
CID 97256953
(2S,5S)-N,N-dimethyl-5-[[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]methyl]oxolane-2-carboxamide
CID 97256952

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid (CID 119200443) is 2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid is CN(C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid?
The InChIKey is KNAZFWHBYALGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-16(2,15(22)23)18(3)14(21)11-4-6-12(7-5-11)26(24,25)19-9-8-17-13(20)10-19/h4-7H,8-10H2,1-3H3,(H,17,20)(H,22,23).
What are the key properties of 2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid?
2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid has a molecular weight of 383.43 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 119200443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).