(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate

C17H25N4O6+ — CID 7166217

IUPAC(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(C[C@@H]([NH2+]CCC[NH+]1CCOCC1)C(=O)[O-])Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H24N4O6/c22-16(19-13-3-1-4-14(11-13)21(25)26)12-15(17(23)24)18-5-2-6-20-7-9-27-10-8-20/h1,3-4,11,15,18H,2,5-10,12H2,(H,19,22)(H,23,24)/p+1/t15-/m1/s1
InChIKeyZQYKLUKRYPGMRQ-OAHLLOKOSA-O
MW381.41 g/mol
LogP-3.09
Rot. Bonds10

About (2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate

(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate (PubChem CID 7166217) has the molecular formula C17H25N4O6+ and a molecular weight of 381.41 g/mol. Its IUPAC name is (2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
PubChem CID7166217
Molecular FormulaC17H25N4O6+
Molecular Weight381.41 g/mol
Exact Mass381.18
IUPAC Name(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(C[C@@H]([NH2+]CCC[NH+]1CCOCC1)C(=O)[O-])Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H24N4O6/c22-16(19-13-3-1-4-14(11-13)21(25)26)12-15(17(23)24)18-5-2-6-20-7-9-27-10-8-20/h1,3-4,11,15,18H,2,5-10,12H2,(H,19,22)(H,23,24)/p+1/t15-/m1/s1
InChIKeyZQYKLUKRYPGMRQ-OAHLLOKOSA-O
XLogP-3.09
TPSA142.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 5-3.09
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

2-morpholin-4-ium-4-yl-N-(3-nitrophenyl)acetamide
CID 3575843
(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7421952
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 2206490
(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7422216
(2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
CID 7166228
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214
(2S)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592228
(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592230
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
CID 7592198
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate (CID 7166217) is (2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate is O=C(C[C@@H]([NH2+]CCC[NH+]1CCOCC1)C(=O)[O-])Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate?
The InChIKey is ZQYKLUKRYPGMRQ-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H24N4O6/c22-16(19-13-3-1-4-14(11-13)21(25)26)12-15(17(23)24)18-5-2-6-20-7-9-27-10-8-20/h1,3-4,11,15,18H,2,5-10,12H2,(H,19,22)(H,23,24)/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate?
(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate has a molecular weight of 381.41 g/mol, XLogP of -3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7166217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).