(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate

C19H19N2O6- — CID 7298139

IUPAC(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O6/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(22)23)20-19(24)15-5-3-4-6-17(15)21(25)26/h3-10,16H,2,11-12H2,1H3,(H,20,24)(H,22,23)/p-1/t16-/m1/s1
InChIKeySINFOIRGFRCLIG-MRXNPFEDSA-M
MW371.37 g/mol
LogP1.99
Rot. Bonds9

About (3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate

(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate (PubChem CID 7298139) has the molecular formula C19H19N2O6- and a molecular weight of 371.37 g/mol. Its IUPAC name is (3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate.

Molecular Properties

Compound Name(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
PubChem CID7298139
Molecular FormulaC19H19N2O6-
Molecular Weight371.37 g/mol
Exact Mass371.12
IUPAC Name(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O6/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(22)23)20-19(24)15-5-3-4-6-17(15)21(25)26/h3-10,16H,2,11-12H2,1H3,(H,20,24)(H,22,23)/p-1/t16-/m1/s1
InChIKeySINFOIRGFRCLIG-MRXNPFEDSA-M
XLogP1.99
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.99
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

3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 4182076
(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7300624
(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298152
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate
CID 7291212
(3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044686
3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 4182215
(3R)-3-[(2-chloro-4-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300585
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
(3R)-3-[(3,4-dimethylbenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044672
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300620

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The IUPAC name of (3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate (CID 7298139) is (3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate.
What is the SMILES notation for (3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The canonical SMILES for (3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate is CCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The InChIKey is SINFOIRGFRCLIG-MRXNPFEDSA-M. The full InChI is InChI=1S/C19H20N2O6/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(22)23)20-19(24)15-5-3-4-6-17(15)21(25)26/h3-10,16H,2,11-12H2,1H3,(H,20,24)(H,22,23)/p-1/t16-/m1/s1.
What are the key properties of (3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate has a molecular weight of 371.37 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate is sourced from PubChem (CID 7298139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).