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

C25H32F2N2O3S — CID 142216124

IUPAC2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid
SMILESCCCCCCCN(CCc1ccc(SC(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H32F2N2O3S/c1-3-4-5-6-7-15-29(25(32)28-23-13-10-20(26)17-22(23)27)16-14-19-8-11-21(12-9-19)33-18(2)24(30)31/h8-13,17-18H,3-7,14-16H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyDPHBCOHOCMOKCX-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.58
Rot. Bonds13

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

2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid (PubChem CID 142216124) has the molecular formula C25H32F2N2O3S and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid
PubChem CID142216124
Molecular FormulaC25H32F2N2O3S
Molecular Weight478.61 g/mol
Exact Mass478.21
IUPAC Name2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid
SMILESCCCCCCCN(CCc1ccc(SC(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H32F2N2O3S/c1-3-4-5-6-7-15-29(25(32)28-23-13-10-20(26)17-22(23)27)16-14-19-8-11-21(12-9-19)33-18(2)24(30)31/h8-13,17-18H,3-7,14-16H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyDPHBCOHOCMOKCX-UHFFFAOYSA-N
XLogP6.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.58
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

1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea
CID 118688830
3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid
CID 57438214
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
CID 15137652
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499
3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402
3-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
CID 10211024
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptyl-1-(2-phenylethyl)urea;urea
CID 157270452
3-[acetyl(pentyl)amino]-N-(2,4-difluorophenyl)propanamide
CID 113123156
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 887088
N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2947131
3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea
CID 19097544
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid (CID 142216124) is 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid is CCCCCCCN(CCc1ccc(SC(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid?
The InChIKey is DPHBCOHOCMOKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O3S/c1-3-4-5-6-7-15-29(25(32)28-23-13-10-20(26)17-22(23)27)16-14-19-8-11-21(12-9-19)33-18(2)24(30)31/h8-13,17-18H,3-7,14-16H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid?
2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid has a molecular weight of 478.61 g/mol, XLogP of 6.58, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 142216124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).