(2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

C16H22N4O5 — CID 7422227

IUPAC(2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C16H22N4O5/c1-11-3-4-12(20(24)25)9-13(11)17-15(21)10-14(16(22)23)19-7-5-18(2)6-8-19/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,21)(H,22,23)/t14-/m0/s1
InChIKeyOIFFSUNNAVKSFQ-AWEZNQCLSA-N
MW350.38 g/mol
LogP0.93
Rot. Bonds6

About (2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

(2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 7422227) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID7422227
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name(2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C16H22N4O5/c1-11-3-4-12(20(24)25)9-13(11)17-15(21)10-14(16(22)23)19-7-5-18(2)6-8-19/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,21)(H,22,23)/t14-/m0/s1
InChIKeyOIFFSUNNAVKSFQ-AWEZNQCLSA-N
XLogP0.93
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
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-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 18858489
(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422185
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422228
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907912
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119912691
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 103496518

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 7422227) is (2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H](C(=O)O)N1CCN(C)CC1.
What is the InChIKey of (2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is OIFFSUNNAVKSFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-11-3-4-12(20(24)25)9-13(11)17-15(21)10-14(16(22)23)19-7-5-18(2)6-8-19/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
(2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 350.38 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 7422227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).