3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid

C9H19NO2S — CID 114524661

IUPAC3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCCCN(C)C)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-8(9(11)12)7-13-6-4-5-10(2)3/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyVZBGXJFSISFBDS-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.39
Rot. Bonds7

About 3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid

3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid (PubChem CID 114524661) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
PubChem CID114524661
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCCCN(C)C)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-8(9(11)12)7-13-6-4-5-10(2)3/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyVZBGXJFSISFBDS-UHFFFAOYSA-N
XLogP1.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
3-[3-(dimethylamino)propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 114525475
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
CID 64916087
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
3-[3-(dimethylamino)propyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82330415
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid
CID 64916286
3-[2-[2-[3-(dimethylamino)propylsulfanyl]ethylsulfanyl]ethylsulfanyl]-N,N-dimethylpropan-1-amine
CID 21133537
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82330442

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid (CID 114524661) is 3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid is CC(CSCCCN(C)C)C(=O)O.
What is the InChIKey of 3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid?
The InChIKey is VZBGXJFSISFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(9(11)12)7-13-6-4-5-10(2)3/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid?
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 114524661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).