[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate

C23H27N3O7 — CID 55324312

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C(NC(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C23H27N3O7/c1-14(2)21(25-20(27)12-16-8-6-5-7-9-16)23(29)33-15(3)22(28)24-18-13-17(26(30)31)10-11-19(18)32-4/h5-11,13-15,21H,12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyLRZDIRXMUOKNFA-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.86
Rot. Bonds10

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 55324312) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID55324312
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C(NC(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C23H27N3O7/c1-14(2)21(25-20(27)12-16-8-6-5-7-9-16)23(29)33-15(3)22(28)24-18-13-17(26(30)31)10-11-19(18)32-4/h5-11,13-15,21H,12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyLRZDIRXMUOKNFA-UHFFFAOYSA-N
XLogP2.86
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
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

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 8753853
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180802
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
CID 7555560
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8563572
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 55324312) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C(NC(=O)Cc1ccccc1)C(C)C.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is LRZDIRXMUOKNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-14(2)21(25-20(27)12-16-8-6-5-7-9-16)23(29)33-15(3)22(28)24-18-13-17(26(30)31)10-11-19(18)32-4/h5-11,13-15,21H,12H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 457.48 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 55324312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).