2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid

C19H20N2O6 — CID 18919518

IUPAC2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
SMILESCOc1ccc(CCC(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIInChI=1S/C19H20N2O6/c1-27-16-9-4-13(5-10-16)6-11-18(22)20-17(19(23)24)12-14-2-7-15(8-3-14)21(25)26/h2-5,7-10,17H,6,11-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyKNFDIBMCKFTOOE-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.35
Rot. Bonds9

About 2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid

2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 18919518) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
PubChem CID18919518
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
SMILESCOc1ccc(CCC(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIInChI=1S/C19H20N2O6/c1-27-16-9-4-13(5-10-16)6-11-18(22)20-17(19(23)24)12-14-2-7-15(8-3-14)21(25)26/h2-5,7-10,17H,6,11-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyKNFDIBMCKFTOOE-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 67673795
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
CID 8908166
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid (CID 18919518) is 2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid is COc1ccc(CCC(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is KNFDIBMCKFTOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-27-16-9-4-13(5-10-16)6-11-18(22)20-17(19(23)24)12-14-2-7-15(8-3-14)21(25)26/h2-5,7-10,17H,6,11-12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid?
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 372.38 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 18919518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).