[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate

C20H21ClN2O5 — CID 16958940

IUPAC[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC(CCc1ccccc1)NC(=O)C(C)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN2O5/c1-13(8-9-15-6-4-3-5-7-15)22-19(24)14(2)28-20(25)17-11-10-16(21)12-18(17)23(26)27/h3-7,10-14H,8-9H2,1-2H3,(H,22,24)
InChIKeySOFREEFKXKXDLH-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.93
Rot. Bonds8

About [1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate

[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 16958940) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID16958940
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC(CCc1ccccc1)NC(=O)C(C)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN2O5/c1-13(8-9-15-6-4-3-5-7-15)22-19(24)14(2)28-20(25)17-11-10-16(21)12-18(17)23(26)27/h3-7,10-14H,8-9H2,1-2H3,(H,22,24)
InChIKeySOFREEFKXKXDLH-UHFFFAOYSA-N
XLogP3.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-chloro-2-hydroxybenzoate
CID 7500079
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dichlorobenzoate
CID 7723210
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
5-chloro-2-nitro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 844836
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 7382593
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459051
(2R)-2-(2-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7503731

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate (CID 16958940) is [1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate is CC(CCc1ccccc1)NC(=O)C(C)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is SOFREEFKXKXDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-13(8-9-15-6-4-3-5-7-15)22-19(24)14(2)28-20(25)17-11-10-16(21)12-18(17)23(26)27/h3-7,10-14H,8-9H2,1-2H3,(H,22,24).
What are the key properties of [1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate?
[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 404.85 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 16958940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).