[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate

C21H24N2O6 — CID 55366676

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCCCC(NC(=O)C(C)OC(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H24N2O6/c1-4-8-17(15-9-6-5-7-10-15)22-20(24)14(2)29-21(25)16-11-12-19(28-3)18(13-16)23(26)27/h5-7,9-14,17H,4,8H2,1-3H3,(H,22,24)
InChIKeyCZIMJYKKPVUHTG-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.81
Rot. Bonds9

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate (PubChem CID 55366676) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate
PubChem CID55366676
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCCCC(NC(=O)C(C)OC(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H24N2O6/c1-4-8-17(15-9-6-5-7-10-15)22-20(24)14(2)29-21(25)16-11-12-19(28-3)18(13-16)23(26)27/h5-7,9-14,17H,4,8H2,1-3H3,(H,22,24)
InChIKeyCZIMJYKKPVUHTG-UHFFFAOYSA-N
XLogP3.81
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
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

[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 9484024
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide
CID 9484979
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 9457834
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55366346
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381956
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381954
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785878
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46810810
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
CID 7594531

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate (CID 55366676) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate is CCCC(NC(=O)C(C)OC(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate?
The InChIKey is CZIMJYKKPVUHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-4-8-17(15-9-6-5-7-10-15)22-20(24)14(2)29-21(25)16-11-12-19(28-3)18(13-16)23(26)27/h5-7,9-14,17H,4,8H2,1-3H3,(H,22,24).
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate has a molecular weight of 400.43 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 55366676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).