3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid

C11H21NO2S — CID 103090410

IUPAC3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid
SMILESCSCCCCN(CCC(=O)O)C1CC1
InChIInChI=1S/C11H21NO2S/c1-15-9-3-2-7-12(10-4-5-10)8-6-11(13)14/h10H,2-9H2,1H3,(H,13,14)
InChIKeyURXIYTALDICCQT-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.07
Rot. Bonds9

About 3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid

3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid (PubChem CID 103090410) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid
PubChem CID103090410
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid
SMILESCSCCCCN(CCC(=O)O)C1CC1
InChIInChI=1S/C11H21NO2S/c1-15-9-3-2-7-12(10-4-5-10)8-6-11(13)14/h10H,2-9H2,1H3,(H,13,14)
InChIKeyURXIYTALDICCQT-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.07
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

3-[cyclopropyl(dodecyl)amino]propanoic acid
CID 62065004
3-[cycloheptyl(heptyl)amino]propanoic acid
CID 82328773
4-[2-carboxyethyl(cyclohexyl)amino]butanoic acid
CID 82330575
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
3-[cyclooctyl-[3-(dimethylamino)propyl]amino]propanoic acid
CID 82330378
3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid
CID 114191532
3-[cycloheptyl(3-hydroxypropyl)amino]propanoic acid
CID 82330129
3-[cyclopropyl(2-ethoxyethyl)amino]propanoic acid
CID 60838703
3-[cyclopropyl(3-phenylpropyl)amino]propanoic acid
CID 60838690
5-[cyclobutyl(2-hydroxyethyl)amino]pentanoic acid
CID 102863962
3-[(4-aminocyclohexyl)-ethylamino]propanoic acid
CID 79115702
3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid
CID 114494787

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid (CID 103090410) is 3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid is CSCCCCN(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid?
The InChIKey is URXIYTALDICCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-15-9-3-2-7-12(10-4-5-10)8-6-11(13)14/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of 3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid?
3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid has a molecular weight of 231.36 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid is sourced from PubChem (CID 103090410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).