4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid

C15H23NO2S — CID 122127294

IUPAC4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCSc1cccc(CNCCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H23NO2S/c1-4-19-13-7-5-6-12(10-13)11-16-9-8-15(2,3)14(17)18/h5-7,10,16H,4,8-9,11H2,1-3H3,(H,17,18)
InChIKeyNVVYLEQLGLJNRQ-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.39
Rot. Bonds8

About 4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid

4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127294) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127294
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCSc1cccc(CNCCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H23NO2S/c1-4-19-13-7-5-6-12(10-13)11-16-9-8-15(2,3)14(17)18/h5-7,10,16H,4,8-9,11H2,1-3H3,(H,17,18)
InChIKeyNVVYLEQLGLJNRQ-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.39
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

2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
CID 122127079
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126812
4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126744
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126922
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
N,N-dimethyl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66348834
4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid
CID 122127436
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
CID 66349620

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid (CID 122127294) is 4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid is CCSc1cccc(CNCCC(C)(C)C(=O)O)c1.
What is the InChIKey of 4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is NVVYLEQLGLJNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-19-13-7-5-6-12(10-13)11-16-9-8-15(2,3)14(17)18/h5-7,10,16H,4,8-9,11H2,1-3H3,(H,17,18).
What are the key properties of 4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid?
4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 281.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).