2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid

C16H25NO2S — CID 83047078

IUPAC2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid
SMILESCCCC(Sc1cccc(CNC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C16H25NO2S/c1-5-7-14(15(18)19)20-13-9-6-8-12(10-13)11-17-16(2,3)4/h6,8-10,14,17H,5,7,11H2,1-4H3,(H,18,19)
InChIKeyIFPKXQVJSFQVJW-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.92
Rot. Bonds7

About 2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid

2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid (PubChem CID 83047078) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid
PubChem CID83047078
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid
SMILESCCCC(Sc1cccc(CNC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C16H25NO2S/c1-5-7-14(15(18)19)20-13-9-6-8-12(10-13)11-17-16(2,3)4/h6,8-10,14,17H,5,7,11H2,1-4H3,(H,18,19)
InChIKeyIFPKXQVJSFQVJW-UHFFFAOYSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid
CID 83046689
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid
CID 83046939
2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
CID 66349013
N-[[3-(1-methoxypropan-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66346745
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid
CID 66349116
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
CID 83038475
2-phenylsulfanylheptanoic acid
CID 57359587
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid?
The IUPAC name of 2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid (CID 83047078) is 2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid.
What is the SMILES notation for 2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid?
The canonical SMILES for 2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid is CCCC(Sc1cccc(CNC(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid?
The InChIKey is IFPKXQVJSFQVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-7-14(15(18)19)20-13-9-6-8-12(10-13)11-17-16(2,3)4/h6,8-10,14,17H,5,7,11H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid?
2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid has a molecular weight of 295.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid is sourced from PubChem (CID 83047078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).