propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate

C20H22N2O6 — CID 46637872

IUPACpropan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCOc1ccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-13(2)28-19(23)12-17(16-6-4-5-7-18(16)22(25)26)21-20(24)14-8-10-15(27-3)11-9-14/h4-11,13,17H,12H2,1-3H3,(H,21,24)
InChIKeyXKLAUVVBKWPGES-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.42
Rot. Bonds8

About propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate (PubChem CID 46637872) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
PubChem CID46637872
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Namepropan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
SMILESCOc1ccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-13(2)28-19(23)12-17(16-6-4-5-7-18(16)22(25)26)21-20(24)14-8-10-15(27-3)11-9-14/h4-11,13,17H,12H2,1-3H3,(H,21,24)
InChIKeyXKLAUVVBKWPGES-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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

propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
CID 42920453
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440213
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate (CID 46637872) is propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate is COc1ccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is XKLAUVVBKWPGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-13(2)28-19(23)12-17(16-6-4-5-7-18(16)22(25)26)21-20(24)14-8-10-15(27-3)11-9-14/h4-11,13,17H,12H2,1-3H3,(H,21,24).
What are the key properties of propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 386.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 46637872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).