3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid

C19H20N2O6 — CID 67673795

IUPAC3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
SMILESCOc1ccc(CCC(=O)NC(CC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O6/c1-27-16-9-2-13(3-10-16)4-11-18(22)20-17(12-19(23)24)14-5-7-15(8-6-14)21(25)26/h2-3,5-10,17H,4,11-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyXJGFEADLJKSRCH-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.87
Rot. Bonds9

About 3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid

3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 67673795) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
PubChem CID67673795
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
SMILESCOc1ccc(CCC(=O)NC(CC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O6/c1-27-16-9-2-13(3-10-16)4-11-18(22)20-17(12-19(23)24)14-5-7-15(8-6-14)21(25)26/h2-3,5-10,17H,4,11-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyXJGFEADLJKSRCH-UHFFFAOYSA-N
XLogP2.87
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 45436465
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
methyl 3-[3-(4-fluorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoate
CID 134015771
4-[3-(4-methoxyphenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201187
3-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)ethyl]butanamide
CID 110311190
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide
CID 74637625
3-(4-methoxyphenyl)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 100592426
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
N-[1-(4-methoxyphenyl)propyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51187566

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid (CID 67673795) is 3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid is COc1ccc(CCC(=O)NC(CC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is XJGFEADLJKSRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-27-16-9-2-13(3-10-16)4-11-18(22)20-17(12-19(23)24)14-5-7-15(8-6-14)21(25)26/h2-3,5-10,17H,4,11-12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid?
3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 372.38 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 67673795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).