[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate

C21H24N2O5 — CID 7772205

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1
InChIInChI=1S/C21H24N2O5/c1-4-14(2)20(16-8-6-5-7-9-16)21(25)28-13-19(24)22-18-11-10-17(23(26)27)12-15(18)3/h5-12,14,20H,4,13H2,1-3H3,(H,22,24)/t14-,20-/m0/s1
InChIKeyQWVCDIYLNLRZFI-XOBRGWDASA-N
MW384.43 g/mol
LogP4.21
Rot. Bonds8

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate (PubChem CID 7772205) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
PubChem CID7772205
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1
InChIInChI=1S/C21H24N2O5/c1-4-14(2)20(16-8-6-5-7-9-16)21(25)28-13-19(24)22-18-11-10-17(23(26)27)12-15(18)3/h5-12,14,20H,4,13H2,1-3H3,(H,22,24)/t14-,20-/m0/s1
InChIKeyQWVCDIYLNLRZFI-XOBRGWDASA-N
XLogP4.21
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.21
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-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773210
[2-(4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773214
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773052
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555565
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7773023
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926263
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555285
N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
[2-(2-chloroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772957
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7395085
benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2940631

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate (CID 7772205) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate is CC[C@H](C)[C@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The InChIKey is QWVCDIYLNLRZFI-XOBRGWDASA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-14(2)20(16-8-6-5-7-9-16)21(25)28-13-19(24)22-18-11-10-17(23(26)27)12-15(18)3/h5-12,14,20H,4,13H2,1-3H3,(H,22,24)/t14-,20-/m0/s1.
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate has a molecular weight of 384.43 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7772205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).