(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate

C19H19N2O7- — CID 7291212

IUPAC(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate
SMILESCCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20N2O7/c1-3-28-16-9-8-12(10-17(16)27-2)14(11-18(22)23)20-19(24)13-6-4-5-7-15(13)21(25)26/h4-10,14H,3,11H2,1-2H3,(H,20,24)(H,22,23)/p-1/t14-/m0/s1
InChIKeyCDEBSDOGADQHIH-AWEZNQCLSA-M
MW387.37 g/mol
LogP1.61
Rot. Bonds9

About (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate

(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate (PubChem CID 7291212) has the molecular formula C19H19N2O7- and a molecular weight of 387.37 g/mol. Its IUPAC name is (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate
PubChem CID7291212
Molecular FormulaC19H19N2O7-
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate
SMILESCCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20N2O7/c1-3-28-16-9-8-12(10-17(16)27-2)14(11-18(22)23)20-19(24)13-6-4-5-7-15(13)21(25)26/h4-10,14H,3,11H2,1-2H3,(H,20,24)(H,22,23)/p-1/t14-/m0/s1
InChIKeyCDEBSDOGADQHIH-AWEZNQCLSA-M
XLogP1.61
TPSA130.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.61
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'}

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Related Compounds

(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298139
3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 3466163
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 6926618
4-ethoxy-3-methoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 25441159
(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 1271460
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
3-(3,4-dimethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 3511694
3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 4182076
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 132653987
N-[1-(3,4-diethoxyphenyl)-3-phenylpropyl]-2-methoxybenzamide
CID 3345423
3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate
CID 3434249

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate?
The IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate (CID 7291212) is (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate?
The canonical SMILES for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate is CCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate?
The InChIKey is CDEBSDOGADQHIH-AWEZNQCLSA-M. The full InChI is InChI=1S/C19H20N2O7/c1-3-28-16-9-8-12(10-17(16)27-2)14(11-18(22)23)20-19(24)13-6-4-5-7-15(13)21(25)26/h4-10,14H,3,11H2,1-2H3,(H,20,24)(H,22,23)/p-1/t14-/m0/s1.
What are the key properties of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate?
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate has a molecular weight of 387.37 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 7291212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).