3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid

C27H36F2N2O4 — CID 57438214

IUPAC3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid
SMILESCCCCCCCN(CCc1cccc(CC(OCC)C(=O)O)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H36F2N2O4/c1-3-5-6-7-8-15-31(27(34)30-24-13-12-22(28)19-23(24)29)16-14-20-10-9-11-21(17-20)18-25(26(32)33)35-4-2/h9-13,17,19,25H,3-8,14-16,18H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyOGMWPQLESJPABI-UHFFFAOYSA-N
MW490.59 g/mol
LogP6.04
Rot. Bonds15

About 3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid

3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid (PubChem CID 57438214) has the molecular formula C27H36F2N2O4 and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid
PubChem CID57438214
Molecular FormulaC27H36F2N2O4
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid
SMILESCCCCCCCN(CCc1cccc(CC(OCC)C(=O)O)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C27H36F2N2O4/c1-3-5-6-7-8-15-31(27(34)30-24-13-12-22(28)19-23(24)29)16-14-20-10-9-11-21(17-20)18-25(26(32)33)35-4-2/h9-13,17,19,25H,3-8,14-16,18H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyOGMWPQLESJPABI-UHFFFAOYSA-N
XLogP6.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid
CID 142216124
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid
CID 22232626
3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232732
1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea
CID 118688830
3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230978
(2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid
CID 10302325
3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233912
methyl 2-ethoxy-3-[3-[2-[heptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]propanoate
CID 57438378
2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232444
(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11466514
2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22231139
2-ethoxy-3-[4-[2-[octyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22234592

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid (CID 57438214) is 3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid is CCCCCCCN(CCc1cccc(CC(OCC)C(=O)O)c1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is OGMWPQLESJPABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O4/c1-3-5-6-7-8-15-31(27(34)30-24-13-12-22(28)19-23(24)29)16-14-20-10-9-11-21(17-20)18-25(26(32)33)35-4-2/h9-13,17,19,25H,3-8,14-16,18H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid?
3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 490.59 g/mol, XLogP of 6.04, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 57438214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).