2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C19H21ClFNO3S — CID 66528448

IUPAC2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1ccccc1OCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C19H21ClFNO3S/c1-26-10-9-17(19(23)24)22-11-13-5-2-3-8-18(13)25-12-14-15(20)6-4-7-16(14)21/h2-8,17,22H,9-12H2,1H3,(H,23,24)
InChIKeyNNXVVKDQXOVGGH-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.35
Rot. Bonds10

About 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66528448) has the molecular formula C19H21ClFNO3S and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66528448
Molecular FormulaC19H21ClFNO3S
Molecular Weight397.90 g/mol
Exact Mass397.09
IUPAC Name2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1ccccc1OCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C19H21ClFNO3S/c1-26-10-9-17(19(23)24)22-11-13-5-2-3-8-18(13)25-12-14-15(20)6-4-7-16(14)21/h2-8,17,22H,9-12H2,1H3,(H,23,24)
InChIKeyNNXVVKDQXOVGGH-UHFFFAOYSA-N
XLogP4.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528248
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527388
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528700
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51990843
2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527996
2-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528396
(2R)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51990859
2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528684
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528823
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215
2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527621

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66528448) is 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1ccccc1OCc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is NNXVVKDQXOVGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO3S/c1-26-10-9-17(19(23)24)22-11-13-5-2-3-8-18(13)25-12-14-15(20)6-4-7-16(14)21/h2-8,17,22H,9-12H2,1H3,(H,23,24).
What are the key properties of 2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 397.90 g/mol, XLogP of 4.35, 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]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66528448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).