(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate

C19H22N4O5 — CID 7592230

IUPAC(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
SMILESCc1cccc(NCC[NH2+][C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c1
InChIInChI=1S/C19H22N4O5/c1-13-3-2-4-15(11-13)20-9-10-21-17(19(25)26)12-18(24)22-14-5-7-16(8-6-14)23(27)28/h2-8,11,17,20-21H,9-10,12H2,1H3,(H,22,24)(H,25,26)/t17-/m1/s1
InChIKeyOPCMKFKSFFPGJT-QGZVFWFLSA-N
MW386.41 g/mol
LogP0.03
Rot. Bonds10

About (2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate

(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 7592230) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
PubChem CID7592230
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
SMILESCc1cccc(NCC[NH2+][C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c1
InChIInChI=1S/C19H22N4O5/c1-13-3-2-4-15(11-13)20-9-10-21-17(19(25)26)12-18(24)22-14-5-7-16(8-6-14)23(27)28/h2-8,11,17,20-21H,9-10,12H2,1H3,(H,22,24)(H,25,26)/t17-/m1/s1
InChIKeyOPCMKFKSFFPGJT-QGZVFWFLSA-N
XLogP0.03
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592228
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7590876
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7165983
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591280
(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7728615
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 2206490
N-(3-methylphenyl)-2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 42852606
(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate
CID 7592040

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate (CID 7592230) is (2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate is Cc1cccc(NCC[NH2+][C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c1.
What is the InChIKey of (2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is OPCMKFKSFFPGJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-13-3-2-4-15(11-13)20-9-10-21-17(19(25)26)12-18(24)22-14-5-7-16(8-6-14)23(27)28/h2-8,11,17,20-21H,9-10,12H2,1H3,(H,22,24)(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate?
(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 386.41 g/mol, XLogP of 0.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7592230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).