3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid

C25H28N2O4 — CID 67488997

IUPAC3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESNC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C25H28N2O4/c26-24(30)22(20-12-10-19(11-13-20)18-4-2-1-3-5-18)16-17-6-8-21(9-7-17)25(31)27-15-14-23(28)29/h4,6-13,22H,1-3,5,14-16H2,(H2,26,30)(H,27,31)(H,28,29)
InChIKeyFONSTDLRILSXHG-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.66
Rot. Bonds9

About 3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 67488997) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID67488997
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESNC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C25H28N2O4/c26-24(30)22(20-12-10-19(11-13-20)18-4-2-1-3-5-18)16-17-6-8-21(9-7-17)25(31)27-15-14-23(28)29/h4,6-13,22H,1-3,5,14-16H2,(H2,26,30)(H,27,31)(H,28,29)
InChIKeyFONSTDLRILSXHG-UHFFFAOYSA-N
XLogP3.66
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742221
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid
CID 67765482
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742130
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
CID 20742146
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742131
3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742073
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742141
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742160
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742138
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742165
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742180
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 67488997) is 3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid is NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1.
What is the InChIKey of 3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is FONSTDLRILSXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c26-24(30)22(20-12-10-19(11-13-20)18-4-2-1-3-5-18)16-17-6-8-21(9-7-17)25(31)27-15-14-23(28)29/h4,6-13,22H,1-3,5,14-16H2,(H2,26,30)(H,27,31)(H,28,29).
What are the key properties of 3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67488997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).