3-[2-(methylamino)ethylsulfanylamino]propanoic acid

C6H14N2O2S — CID 145434186

IUPAC3-[2-(methylamino)ethylsulfanylamino]propanoic acid
SMILESCNCCSNCCC(=O)O
InChIInChI=1S/C6H14N2O2S/c1-7-4-5-11-8-3-2-6(9)10/h7-8H,2-5H2,1H3,(H,9,10)
InChIKeyLNBZKQFERJSAQC-UHFFFAOYSA-N
MW178.26 g/mol
LogP-0.08
Rot. Bonds7

About 3-[2-(methylamino)ethylsulfanylamino]propanoic acid

3-[2-(methylamino)ethylsulfanylamino]propanoic acid (PubChem CID 145434186) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-[2-(methylamino)ethylsulfanylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(methylamino)ethylsulfanylamino]propanoic acid
PubChem CID145434186
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name3-[2-(methylamino)ethylsulfanylamino]propanoic acid
SMILESCNCCSNCCC(=O)O
InChIInChI=1S/C6H14N2O2S/c1-7-4-5-11-8-3-2-6(9)10/h7-8H,2-5H2,1H3,(H,9,10)
InChIKeyLNBZKQFERJSAQC-UHFFFAOYSA-N
XLogP-0.08
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(methylamino)pentanoic acid
CID 91583432
Butanoic acid, 4-(methylamino)-, sodium salt (1:1)
CID 162082656
dilithium;hydride;4-(methylamino)butanoic acid
CID 173352430
6-(methylamino)hexanoic acid
CID 4989372
ethane;5-(methylamino)pentanoic acid
CID 178043439
hexanoic acid;N-methyltridecan-1-amine
CID 173175224
hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;3-(methylamino)propanoic acid
CID 88757252
disodium;hydride;4-(methylamino)butanoic acid;sulfane
CID 175037506
4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one
CID 162735305
3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]propanoic acid
CID 43466326
S-[2-(methylamino)ethyl] ethanethioate
CID 23093471
3-(trideuteriomethylamino)propanoic acid
CID 46782182

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)ethylsulfanylamino]propanoic acid?
The IUPAC name of 3-[2-(methylamino)ethylsulfanylamino]propanoic acid (CID 145434186) is 3-[2-(methylamino)ethylsulfanylamino]propanoic acid.
What is the SMILES notation for 3-[2-(methylamino)ethylsulfanylamino]propanoic acid?
The canonical SMILES for 3-[2-(methylamino)ethylsulfanylamino]propanoic acid is CNCCSNCCC(=O)O.
What is the InChIKey of 3-[2-(methylamino)ethylsulfanylamino]propanoic acid?
The InChIKey is LNBZKQFERJSAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-7-4-5-11-8-3-2-6(9)10/h7-8H,2-5H2,1H3,(H,9,10).
What are the key properties of 3-[2-(methylamino)ethylsulfanylamino]propanoic acid?
3-[2-(methylamino)ethylsulfanylamino]propanoic acid has a molecular weight of 178.26 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)ethylsulfanylamino]propanoic acid is sourced from PubChem (CID 145434186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).