(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid

C16H22N4O6 — CID 7166204

IUPAC(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
SMILESO=C(C[C@@H](NCCN1CCOCC1)C(=O)O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O6/c21-15(18-12-2-1-3-13(10-12)20(24)25)11-14(16(22)23)17-4-5-19-6-8-26-9-7-19/h1-3,10,14,17H,4-9,11H2,(H,18,21)(H,22,23)/t14-/m1/s1
InChIKeyLOBLHVSRRDZXPL-CQSZACIVSA-N
MW366.37 g/mol
LogP0.30
Rot. Bonds9

About (2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid

(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid (PubChem CID 7166204) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
PubChem CID7166204
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
SMILESO=C(C[C@@H](NCCN1CCOCC1)C(=O)O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O6/c21-15(18-12-2-1-3-13(10-12)20(24)25)11-14(16(22)23)17-4-5-19-6-8-26-9-7-19/h1-3,10,14,17H,4-9,11H2,(H,18,21)(H,22,23)/t14-/m1/s1
InChIKeyLOBLHVSRRDZXPL-CQSZACIVSA-N
XLogP0.30
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 1277380
(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 2206631
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
2-[3-(dimethylamino)propylamino]-4-(3-nitroanilino)-4-oxobutanoic acid
CID 4860884
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 18858561
(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231
(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 7422020
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853362
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid (CID 7166204) is (2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid is O=C(C[C@@H](NCCN1CCOCC1)C(=O)O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid?
The InChIKey is LOBLHVSRRDZXPL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N4O6/c21-15(18-12-2-1-3-13(10-12)20(24)25)11-14(16(22)23)17-4-5-19-6-8-26-9-7-19/h1-3,10,14,17H,4-9,11H2,(H,18,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid?
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid has a molecular weight of 366.37 g/mol, XLogP of 0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7166204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).