[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate

C19H20N2O6 — CID 8994246

IUPAC[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H20N2O6/c1-13(18(22)20-11-10-14-6-4-3-5-7-14)27-19(23)16-12-15(21(24)25)8-9-17(16)26-2/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyPATKYBSJDDHGLH-CYBMUJFWSA-N
MW372.38 g/mol
LogP2.51
Rot. Bonds8

About [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate (PubChem CID 8994246) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
PubChem CID8994246
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H20N2O6/c1-13(18(22)20-11-10-14-6-4-3-5-7-14)27-19(23)16-12-15(21(24)25)8-9-17(16)26-2/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyPATKYBSJDDHGLH-CYBMUJFWSA-N
XLogP2.51
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.51
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-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608725
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
(2R)-2-(2-formyl-4-nitrophenoxy)-N-(2-phenylethyl)propanamide
CID 8733195
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103073
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309963
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608689
2-(2-methoxy-5-nitroanilino)-N-(2-phenylethyl)acetamide
CID 33173643
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate (CID 8994246) is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)C(=O)NCCc1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate?
The InChIKey is PATKYBSJDDHGLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13(18(22)20-11-10-14-6-4-3-5-7-14)27-19(23)16-12-15(21(24)25)8-9-17(16)26-2/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate?
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 8994246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).