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

C20H22N2O7 — CID 7555560

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C20H22N2O7/c1-4-17(29-15-8-6-5-7-9-15)20(24)28-13(2)19(23)21-16-12-14(22(25)26)10-11-18(16)27-3/h5-13,17H,4H2,1-3H3,(H,21,23)/t13-,17+/m1/s1
InChIKeyPLJMBOOHGMYJIF-DYVFJYSZSA-N
MW402.40 g/mol
LogP3.33
Rot. Bonds9

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

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate (PubChem CID 7555560) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
PubChem CID7555560
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C20H22N2O7/c1-4-17(29-15-8-6-5-7-9-15)20(24)28-13(2)19(23)21-16-12-14(22(25)26)10-11-18(16)27-3/h5-13,17H,4H2,1-3H3,(H,21,23)/t13-,17+/m1/s1
InChIKeyPLJMBOOHGMYJIF-DYVFJYSZSA-N
XLogP3.33
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxy-5-nitrophenyl)-2-phenoxybutanamide
CID 2931263
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 8753853
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324312
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
(2S)-2-(4-fluorophenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 94019296
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180802
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819024
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658427
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate (CID 7555560) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate is CC[C@H](Oc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate?
The InChIKey is PLJMBOOHGMYJIF-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-4-17(29-15-8-6-5-7-9-15)20(24)28-13(2)19(23)21-16-12-14(22(25)26)10-11-18(16)27-3/h5-13,17H,4H2,1-3H3,(H,21,23)/t13-,17+/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate has a molecular weight of 402.40 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate is sourced from PubChem (CID 7555560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).