[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C20H21ClN2O5 — CID 8515326

IUPAC[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCC(C)C[C@@H](NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H21ClN2O5/c1-13(2)10-17(14-6-4-3-5-7-14)22-19(24)12-28-20(25)16-11-15(21)8-9-18(16)23(26)27/h3-9,11,13,17H,10,12H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyFSXYGCHLOARBSL-QGZVFWFLSA-N
MW404.85 g/mol
LogP4.31
Rot. Bonds8

About [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 8515326) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID8515326
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCC(C)C[C@@H](NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H21ClN2O5/c1-13(2)10-17(14-6-4-3-5-7-14)22-19(24)12-28-20(25)16-11-15(21)8-9-18(16)23(26)27/h3-9,11,13,17H,10,12H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyFSXYGCHLOARBSL-QGZVFWFLSA-N
XLogP4.31
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 ≤ 54.31
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

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8603990
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286271
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286249
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[(1R)-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
2-(5-fluoro-2-nitrophenoxy)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8520569
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 95181216

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 8515326) is [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is CC(C)C[C@@H](NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is FSXYGCHLOARBSL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-13(2)10-17(14-6-4-3-5-7-14)22-19(24)12-28-20(25)16-11-15(21)8-9-18(16)23(26)27/h3-9,11,13,17H,10,12H2,1-2H3,(H,22,24)/t17-/m1/s1.
What are the key properties of [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 404.85 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 8515326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).