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

C20H29N3O7S — CID 138685549

IUPAC4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CC(C)C)C1=O
InChIInChI=1S/C20H29N3O7S/c1-13(2)11-16-19(24)21(17(20(25)26)12-14(3)4)9-10-22(16)31(29,30)18-8-6-5-7-15(18)23(27)28/h5-8,13-14,16-17H,9-12H2,1-4H3,(H,25,26)/t16-,17?/m0/s1
InChIKeyKCRAOJLIHZIYIL-BHWOMJMDSA-N
MW455.53 g/mol
LogP2.34
Rot. Bonds9

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

4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid (PubChem CID 138685549) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid
PubChem CID138685549
Molecular FormulaC20H29N3O7S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CC(C)C)C1=O
InChIInChI=1S/C20H29N3O7S/c1-13(2)11-16-19(24)21(17(20(25)26)12-14(3)4)9-10-22(16)31(29,30)18-8-6-5-7-15(18)23(27)28/h5-8,13-14,16-17H,9-12H2,1-4H3,(H,25,26)/t16-,17?/m0/s1
InChIKeyKCRAOJLIHZIYIL-BHWOMJMDSA-N
XLogP2.34
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.34
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

2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid
CID 175172729
(2S)-2-[(3S,6S,9S)-6-benzyl-3-methyl-9-(2-methylpropyl)-10-(2-nitrophenyl)sulfonyl-2,5,8-trioxo-1,4,7,10-tetrazacyclotridec-1-yl]-4-methylpentanamide
CID 122385140
tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate
CID 126559762
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532
(2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine
CID 10916383
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 134583875
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493089
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid (CID 138685549) is 4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid is CC(C)CC(C(=O)O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CC(C)C)C1=O.
What is the InChIKey of 4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid?
The InChIKey is KCRAOJLIHZIYIL-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H29N3O7S/c1-13(2)11-16-19(24)21(17(20(25)26)12-14(3)4)9-10-22(16)31(29,30)18-8-6-5-7-15(18)23(27)28/h5-8,13-14,16-17H,9-12H2,1-4H3,(H,25,26)/t16-,17?/m0/s1.
What are the key properties of 4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid?
4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid has a molecular weight of 455.53 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid is sourced from PubChem (CID 138685549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).