2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid

C15H19N3O7S — CID 175172729

IUPAC2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1=O
InChIInChI=1S/C15H19N3O7S/c1-3-11(15(20)21)16-8-9-17(10(2)14(16)19)26(24,25)13-7-5-4-6-12(13)18(22)23/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21)/t10-,11?/m0/s1
InChIKeyQLSPECSEUGTHHG-VUWPPUDQSA-N
MW385.40 g/mol
LogP0.68
Rot. Bonds6

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

2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid (PubChem CID 175172729) has the molecular formula C15H19N3O7S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid
PubChem CID175172729
Molecular FormulaC15H19N3O7S
Molecular Weight385.40 g/mol
Exact Mass385.09
IUPAC Name2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1=O
InChIInChI=1S/C15H19N3O7S/c1-3-11(15(20)21)16-8-9-17(10(2)14(16)19)26(24,25)13-7-5-4-6-12(13)18(22)23/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21)/t10-,11?/m0/s1
InChIKeyQLSPECSEUGTHHG-VUWPPUDQSA-N
XLogP0.68
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid
CID 138685549
tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate
CID 126559762
(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 134583875
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 2902712
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 143174100

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid?
The IUPAC name of 2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid (CID 175172729) is 2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid?
The canonical SMILES for 2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid is CCC(C(=O)O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1=O.
What is the InChIKey of 2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid?
The InChIKey is QLSPECSEUGTHHG-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H19N3O7S/c1-3-11(15(20)21)16-8-9-17(10(2)14(16)19)26(24,25)13-7-5-4-6-12(13)18(22)23/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21)/t10-,11?/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid?
2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid has a molecular weight of 385.40 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid is sourced from PubChem (CID 175172729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).