[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate

C20H22N2O6 — CID 7265744

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C20H22N2O6/c1-13(15-7-5-4-6-8-15)11-19(23)28-14(2)20(24)21-17-12-16(22(25)26)9-10-18(17)27-3/h4-10,12-14H,11H2,1-3H3,(H,21,24)/t13-,14+/m0/s1
InChIKeyXJRZAWGNUUDBJE-UONOGXRCSA-N
MW386.40 g/mol
LogP3.67
Rot. Bonds8

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate (PubChem CID 7265744) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
PubChem CID7265744
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C20H22N2O6/c1-13(15-7-5-4-6-8-15)11-19(23)28-14(2)20(24)21-17-12-16(22(25)26)9-10-18(17)27-3/h4-10,12-14H,11H2,1-3H3,(H,21,24)/t13-,14+/m0/s1
InChIKeyXJRZAWGNUUDBJE-UONOGXRCSA-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

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 8753853
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265946
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 2593684
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
CID 7555560
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 5049281
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658427

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate (CID 7265744) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C[C@H](C)c1ccccc1.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
The InChIKey is XJRZAWGNUUDBJE-UONOGXRCSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-13(15-7-5-4-6-8-15)11-19(23)28-14(2)20(24)21-17-12-16(22(25)26)9-10-18(17)27-3/h4-10,12-14H,11H2,1-3H3,(H,21,24)/t13-,14+/m0/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-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 [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate is sourced from PubChem (CID 7265744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).