2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid

C23H23ClFNO3S — CID 66528248

IUPAC2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1c(OCc2c(F)cccc2Cl)ccc2ccccc12)C(=O)O
InChIInChI=1S/C23H23ClFNO3S/c1-30-12-11-21(23(27)28)26-13-17-16-6-3-2-5-15(16)9-10-22(17)29-14-18-19(24)7-4-8-20(18)25/h2-10,21,26H,11-14H2,1H3,(H,27,28)
InChIKeyLTHRFHFIKRYUGI-UHFFFAOYSA-N
MW447.96 g/mol
LogP5.51
Rot. Bonds10

About 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid

2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66528248) has the molecular formula C23H23ClFNO3S and a molecular weight of 447.96 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66528248
Molecular FormulaC23H23ClFNO3S
Molecular Weight447.96 g/mol
Exact Mass447.11
IUPAC Name2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1c(OCc2c(F)cccc2Cl)ccc2ccccc12)C(=O)O
InChIInChI=1S/C23H23ClFNO3S/c1-30-12-11-21(23(27)28)26-13-17-16-6-3-2-5-15(16)9-10-22(17)29-14-18-19(24)7-4-8-20(18)25/h2-10,21,26H,11-14H2,1H3,(H,27,28)
InChIKeyLTHRFHFIKRYUGI-UHFFFAOYSA-N
XLogP5.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528448
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528700
(2R)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]butan-2-amine
CID 51992135
(2S)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-phenylbutan-2-amine
CID 51992178
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528823
(1S)-N-[[2-[(2,6-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]-1-phenylethanamine
CID 51991944
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215
2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid
CID 82364517
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527388
2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528684
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51990843
(2S)-1-[[2-[(2,6-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]propan-2-ol
CID 51997008

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid (CID 66528248) is 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1c(OCc2c(F)cccc2Cl)ccc2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LTHRFHFIKRYUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3S/c1-30-12-11-21(23(27)28)26-13-17-16-6-3-2-5-15(16)9-10-22(17)29-14-18-19(24)7-4-8-20(18)25/h2-10,21,26H,11-14H2,1H3,(H,27,28).
What are the key properties of 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 447.96 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66528248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).