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

C20H21N2O6- — CID 7298152

IUPAC(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O6/c1-3-10-28-16-8-6-14(7-9-16)17(12-19(23)24)21-20(25)15-5-4-13(2)18(11-15)22(26)27/h4-9,11,17H,3,10,12H2,1-2H3,(H,21,25)(H,23,24)/p-1/t17-/m1/s1
InChIKeyZCHBRBWRSOTSIX-QGZVFWFLSA-M
MW385.40 g/mol
LogP2.30
Rot. Bonds9

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

(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate (PubChem CID 7298152) has the molecular formula C20H21N2O6- and a molecular weight of 385.40 g/mol. Its IUPAC name is (3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate.

Molecular Properties

Compound Name(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
PubChem CID7298152
Molecular FormulaC20H21N2O6-
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O6/c1-3-10-28-16-8-6-14(7-9-16)17(12-19(23)24)21-20(25)15-5-4-13(2)18(11-15)22(26)27/h4-9,11,17H,3,10,12H2,1-2H3,(H,21,25)(H,23,24)/p-1/t17-/m1/s1
InChIKeyZCHBRBWRSOTSIX-QGZVFWFLSA-M
XLogP2.30
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.30
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

(3R)-3-[(3,4-dimethylbenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044672
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300620
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 3919338
(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298139
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
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 7310436
(3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044686
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The IUPAC name of (3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate (CID 7298152) is (3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate.
What is the SMILES notation for (3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The canonical SMILES for (3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate is CCCOc1ccc([C@@H](CC(=O)[O-])NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The InChIKey is ZCHBRBWRSOTSIX-QGZVFWFLSA-M. The full InChI is InChI=1S/C20H22N2O6/c1-3-10-28-16-8-6-14(7-9-16)17(12-19(23)24)21-20(25)15-5-4-13(2)18(11-15)22(26)27/h4-9,11,17H,3,10,12H2,1-2H3,(H,21,25)(H,23,24)/p-1/t17-/m1/s1.
What are the key properties of (3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate has a molecular weight of 385.40 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate is sourced from PubChem (CID 7298152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).