(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate

C19H19N2O6- — CID 7044662

IUPAC(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O6/c1-2-10-27-16-8-6-13(7-9-16)17(12-18(22)23)20-19(24)14-4-3-5-15(11-14)21(25)26/h3-9,11,17H,2,10,12H2,1H3,(H,20,24)(H,22,23)/p-1/t17-/m0/s1
InChIKeyQEECJLZUJMANSG-KRWDZBQOSA-M
MW371.37 g/mol
LogP1.99
Rot. Bonds9

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

(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate (PubChem CID 7044662) has the molecular formula C19H19N2O6- and a molecular weight of 371.37 g/mol. Its IUPAC name is (3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
PubChem CID7044662
Molecular FormulaC19H19N2O6-
Molecular Weight371.37 g/mol
Exact Mass371.12
IUPAC Name(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O6/c1-2-10-27-16-8-6-13(7-9-16)17(12-18(22)23)20-19(24)14-4-3-5-15(11-14)21(25)26/h3-9,11,17H,2,10,12H2,1H3,(H,20,24)(H,22,23)/p-1/t17-/m0/s1
InChIKeyQEECJLZUJMANSG-KRWDZBQOSA-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

(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298152
(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7300624
(3R)-3-[(3,4-dimethylbenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044672
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298139
3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 4182076
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
(3S)-3-(4-ethoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 6925782
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 3919338

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The IUPAC name of (3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate (CID 7044662) is (3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate.
What is the SMILES notation for (3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The canonical SMILES for (3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate is CCCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
The InChIKey is QEECJLZUJMANSG-KRWDZBQOSA-M. The full InChI is InChI=1S/C19H20N2O6/c1-2-10-27-16-8-6-13(7-9-16)17(12-18(22)23)20-19(24)14-4-3-5-15(11-14)21(25)26/h3-9,11,17H,2,10,12H2,1H3,(H,20,24)(H,22,23)/p-1/t17-/m0/s1.
What are the key properties of (3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate?
(3S)-3-[(3-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 (3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate is sourced from PubChem (CID 7044662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).