3-(2-aminoethylsulfanyl)butanoic acid

C6H13NO2S — CID 61320284

IUPAC3-(2-aminoethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCCN
InChIInChI=1S/C6H13NO2S/c1-5(4-6(8)9)10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)
InChIKeyGYCUGHGNCMGICI-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.54
Rot. Bonds5

About 3-(2-aminoethylsulfanyl)butanoic acid

3-(2-aminoethylsulfanyl)butanoic acid (PubChem CID 61320284) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)butanoic acid
PubChem CID61320284
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name3-(2-aminoethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCCN
InChIInChI=1S/C6H13NO2S/c1-5(4-6(8)9)10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)
InChIKeyGYCUGHGNCMGICI-UHFFFAOYSA-N
XLogP0.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminoethyldisulfanyl)butanoic acid
CID 156762632
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118362435
3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid
CID 123607254
3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid
CID 66139179
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
3-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66229438
3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79630328
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
CID 130639379
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
CID 66138274
3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
CID 66138738
2-propan-2-ylsulfanylethanamine
CID 15111098

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)butanoic acid?
The IUPAC name of 3-(2-aminoethylsulfanyl)butanoic acid (CID 61320284) is 3-(2-aminoethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)butanoic acid?
The canonical SMILES for 3-(2-aminoethylsulfanyl)butanoic acid is CC(CC(=O)O)SCCN.
What is the InChIKey of 3-(2-aminoethylsulfanyl)butanoic acid?
The InChIKey is GYCUGHGNCMGICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-5(4-6(8)9)10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9).
What are the key properties of 3-(2-aminoethylsulfanyl)butanoic acid?
3-(2-aminoethylsulfanyl)butanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)butanoic acid is sourced from PubChem (CID 61320284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).