[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate

C20H22N2O6 — CID 8753853

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC)c1ccccc1
InChIInChI=1S/C20H22N2O6/c1-4-16(14-8-6-5-7-9-14)20(24)28-13(2)19(23)21-17-12-15(22(25)26)10-11-18(17)27-3/h5-13,16H,4H2,1-3H3,(H,21,23)/t13-,16+/m0/s1
InChIKeyNYTHDOGEOJUKNX-XJKSGUPXSA-N
MW386.40 g/mol
LogP3.67
Rot. Bonds8

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate (PubChem CID 8753853) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
PubChem CID8753853
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC)c1ccccc1
InChIInChI=1S/C20H22N2O6/c1-4-16(14-8-6-5-7-9-14)20(24)28-13(2)19(23)21-17-12-15(22(25)26)10-11-18(17)27-3/h5-13,16H,4H2,1-3H3,(H,21,23)/t13-,16+/m0/s1
InChIKeyNYTHDOGEOJUKNX-XJKSGUPXSA-N
XLogP3.67
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.67
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

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
CID 7555560
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324312
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658427
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180802
N-(2-methoxy-5-nitrophenyl)-2-phenoxybutanamide
CID 2931263
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819024
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate (CID 8753853) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate is CC[C@@H](C(=O)O[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC)c1ccccc1.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate?
The InChIKey is NYTHDOGEOJUKNX-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-4-16(14-8-6-5-7-9-14)20(24)28-13(2)19(23)21-17-12-15(22(25)26)10-11-18(17)27-3/h5-13,16H,4H2,1-3H3,(H,21,23)/t13-,16+/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate has a molecular weight of 386.40 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate is sourced from PubChem (CID 8753853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).