3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid

C16H23NO3S — CID 119240983

IUPAC3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
SMILESCCC(C)(C)C(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C16H23NO3S/c1-4-16(2,3)15(20)17-13-7-5-6-12(10-13)11-21-9-8-14(18)19/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyPYCHLKIQLGWSQK-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.77
Rot. Bonds8

About 3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid

3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid (PubChem CID 119240983) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
PubChem CID119240983
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
SMILESCCC(C)(C)C(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C16H23NO3S/c1-4-16(2,3)15(20)17-13-7-5-6-12(10-13)11-21-9-8-14(18)19/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyPYCHLKIQLGWSQK-UHFFFAOYSA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.77
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

3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241310
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
N-[3-(ethylaminomethyl)phenyl]-2,2-dimethylbutanamide
CID 55102725
2,2-dimethyl-N-[3-[(2-phenylacetyl)amino]phenyl]butanamide
CID 160938577
3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241277
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241173
2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid (CID 119240983) is 3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid is CCC(C)(C)C(=O)Nc1cccc(CSCCC(=O)O)c1.
What is the InChIKey of 3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is PYCHLKIQLGWSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-16(2,3)15(20)17-13-7-5-6-12(10-13)11-21-9-8-14(18)19/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid?
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119240983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).