ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate

C16H16N2O4 — CID 71503578

IUPACethyl (2S)-2-(4-nitroanilino)-2-phenylacetate
SMILESCCOC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H16N2O4/c1-2-22-16(19)15(12-6-4-3-5-7-12)17-13-8-10-14(11-9-13)18(20)21/h3-11,15,17H,2H2,1H3/t15-/m0/s1
InChIKeyZYIMDLNQRSALPT-HNNXBMFYSA-N
MW300.31 g/mol
LogP3.31
Rot. Bonds6

About ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate

ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate (PubChem CID 71503578) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-nitroanilino)-2-phenylacetate
PubChem CID71503578
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameethyl (2S)-2-(4-nitroanilino)-2-phenylacetate
SMILESCCOC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H16N2O4/c1-2-22-16(19)15(12-6-4-3-5-7-12)17-13-8-10-14(11-9-13)18(20)21/h3-11,15,17H,2H2,1H3/t15-/m0/s1
InChIKeyZYIMDLNQRSALPT-HNNXBMFYSA-N
XLogP3.31
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.31
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

Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
L-796,778
CID 5311373
Tefinostat
CID 15940949
2-(7-Hydroxycarbamoyl-heptanoylamino)-3-(4-nitro-phenyl)-propionic acid methyl ester
CID 11079781
methyl (2S)-6-amino-2-[2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoylamino]hexanoate
CID 90644980
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 2-phenylacetate
CID 155534653
methyl (2S)-2-(dibenzylamino)-3-(4-nitrophenyl)propanoate
CID 168289591
(3-Nitrophenyl)methyl 2-(2-phenylacetylamino)acetate
CID 891469
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 4427404
cis-5-(4-nitrobenzyl)-6-oxo-N-((S)-1-phenylethyl)morpholine-3-carboxamide
CID 44417143
(2S)-2-({[(4-nitrophenyl)amino]carbonyl}amino)-3-phenylpropanoic acid
CID 4562393
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine ethyl ester
CID 59242

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate (CID 71503578) is ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate is CCOC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate?
The InChIKey is ZYIMDLNQRSALPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-22-16(19)15(12-6-4-3-5-7-12)17-13-8-10-14(11-9-13)18(20)21/h3-11,15,17H,2H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate?
ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate has a molecular weight of 300.31 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-nitroanilino)-2-phenylacetate is sourced from PubChem (CID 71503578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).