3-(3-aminopentylsulfanyl)propanoic acid

C8H17NO2S — CID 153445047

IUPAC3-(3-aminopentylsulfanyl)propanoic acid
SMILESCCC(N)CCSCCC(=O)O
InChIInChI=1S/C8H17NO2S/c1-2-7(9)3-5-12-6-4-8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyIOORTCWLAOBLKT-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.32
Rot. Bonds7

About 3-(3-aminopentylsulfanyl)propanoic acid

3-(3-aminopentylsulfanyl)propanoic acid (PubChem CID 153445047) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-(3-aminopentylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3-aminopentylsulfanyl)propanoic acid
PubChem CID153445047
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-(3-aminopentylsulfanyl)propanoic acid
SMILESCCC(N)CCSCCC(=O)O
InChIInChI=1S/C8H17NO2S/c1-2-7(9)3-5-12-6-4-8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyIOORTCWLAOBLKT-UHFFFAOYSA-N
XLogP1.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.32
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

sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(2-methylbutylsulfanyl)propanoic acid
CID 62105843
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
CID 134211967
3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid
CID 153445051
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
CID 87886710
CID 131881076
CID 131881076

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopentylsulfanyl)propanoic acid?
The IUPAC name of 3-(3-aminopentylsulfanyl)propanoic acid (CID 153445047) is 3-(3-aminopentylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(3-aminopentylsulfanyl)propanoic acid?
The canonical SMILES for 3-(3-aminopentylsulfanyl)propanoic acid is CCC(N)CCSCCC(=O)O.
What is the InChIKey of 3-(3-aminopentylsulfanyl)propanoic acid?
The InChIKey is IOORTCWLAOBLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-2-7(9)3-5-12-6-4-8(10)11/h7H,2-6,9H2,1H3,(H,10,11).
What are the key properties of 3-(3-aminopentylsulfanyl)propanoic acid?
3-(3-aminopentylsulfanyl)propanoic acid has a molecular weight of 191.30 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopentylsulfanyl)propanoic acid is sourced from PubChem (CID 153445047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).