[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

C22H27N3O5 — CID 9484024

IUPAC[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCCC[C@@H](NC(=O)[C@H](C)OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H27N3O5/c1-5-9-18(16-10-7-6-8-11-16)23-21(26)15(2)30-22(27)17-12-13-19(24(3)4)20(14-17)25(28)29/h6-8,10-15,18H,5,9H2,1-4H3,(H,23,26)/t15-,18+/m0/s1
InChIKeyFZUHZVGMWCIAKF-MAUKXSAKSA-N
MW413.47 g/mol
LogP3.86
Rot. Bonds9

About [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate

[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 9484024) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID9484024
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCCC[C@@H](NC(=O)[C@H](C)OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H27N3O5/c1-5-9-18(16-10-7-6-8-11-16)23-21(26)15(2)30-22(27)17-12-13-19(24(3)4)20(14-17)25(28)29/h6-8,10-15,18H,5,9H2,1-4H3,(H,23,26)/t15-,18+/m0/s1
InChIKeyFZUHZVGMWCIAKF-MAUKXSAKSA-N
XLogP3.86
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.86
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

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate
CID 55366676
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623282
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257267
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623284
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257290
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide
CID 9484979
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
CID 7594531
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7602785
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46810810
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 9457834

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate (CID 9484024) is [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is CCC[C@@H](NC(=O)[C@H](C)OC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is FZUHZVGMWCIAKF-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-5-9-18(16-10-7-6-8-11-16)23-21(26)15(2)30-22(27)17-12-13-19(24(3)4)20(14-17)25(28)29/h6-8,10-15,18H,5,9H2,1-4H3,(H,23,26)/t15-,18+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate?
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 413.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 9484024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).