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

C16H21N3O6S — CID 119360362

IUPAC(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(=O)O
InChIInChI=1S/C16H21N3O6S/c1-10(2)14(16(22)23)18-15(21)11-3-5-12(6-4-11)26(24,25)19-8-7-17-13(20)9-19/h3-6,10,14H,7-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyVLZQGZSDWQJPML-AWEZNQCLSA-N
MW383.43 g/mol
LogP-0.35
Rot. Bonds6

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

(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid (PubChem CID 119360362) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
PubChem CID119360362
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(=O)O
InChIInChI=1S/C16H21N3O6S/c1-10(2)14(16(22)23)18-15(21)11-3-5-12(6-4-11)26(24,25)19-8-7-17-13(20)9-19/h3-6,10,14H,7-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyVLZQGZSDWQJPML-AWEZNQCLSA-N
XLogP-0.35
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 120703077
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55778074
N-(4-anilinophenyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31983039
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
(2S)-3-methyl-2-[[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]butanoic acid
CID 119360751
2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119202969
(2R)-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-3-methylbutanoic acid
CID 119368860
N-(4-chlorophenyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31856760
4-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 31883493
4-(4-tert-butylphenyl)sulfonylpiperazin-2-one
CID 2465157
2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid
CID 119193093
N-(4-aminocyclohexyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119476514

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid (CID 119360362) is (2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid?
The InChIKey is VLZQGZSDWQJPML-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-10(2)14(16(22)23)18-15(21)11-3-5-12(6-4-11)26(24,25)19-8-7-17-13(20)9-19/h3-6,10,14H,7-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid has a molecular weight of 383.43 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid is sourced from PubChem (CID 119360362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).