2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C20H25NO3S — CID 66527996

IUPAC2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1ccccc1OCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C20H25NO3S/c1-15-7-9-16(10-8-15)14-24-19-6-4-3-5-17(19)13-21-18(20(22)23)11-12-25-2/h3-10,18,21H,11-14H2,1-2H3,(H,22,23)
InChIKeyFLDDMXMYLVWYOC-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.87
Rot. Bonds10

About 2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66527996) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66527996
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1ccccc1OCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C20H25NO3S/c1-15-7-9-16(10-8-15)14-24-19-6-4-3-5-17(19)13-21-18(20(22)23)11-12-25-2/h3-10,18,21H,11-14H2,1-2H3,(H,22,23)
InChIKeyFLDDMXMYLVWYOC-UHFFFAOYSA-N
XLogP3.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527388
2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527621
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528448
2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528684
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 17054239
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66534930
N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine
CID 17156456
2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528771
(2S)-1-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29186334

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66527996) is 2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1ccccc1OCc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is FLDDMXMYLVWYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-15-7-9-16(10-8-15)14-24-19-6-4-3-5-17(19)13-21-18(20(22)23)11-12-25-2/h3-10,18,21H,11-14H2,1-2H3,(H,22,23).
What are the key properties of 2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 359.49 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66527996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).