3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid

C9H17NO3S — CID 115731280

IUPAC3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid
SMILESCCCSCC(=O)N(C)CCC(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-6-14-7-8(11)10(2)5-4-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyXOAPDMQURPHVEZ-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.06
Rot. Bonds7

About 3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid

3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid (PubChem CID 115731280) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid
PubChem CID115731280
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid
SMILESCCCSCC(=O)N(C)CCC(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-6-14-7-8(11)10(2)5-4-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyXOAPDMQURPHVEZ-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.06
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

2-[2-[methyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569016
3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238288
N-methyl-N-propyl-3-propylsulfanylpropanamide
CID 88902574
2-[(2-butylsulfanylacetyl)-methylamino]acetic acid
CID 43356278
sodium 3-[methyl(tetradecanoyl)amino]propanoic acid
CID 22614079
CID 88685642
CID 88685642
3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid
CID 60831611
3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid
CID 119362317
3-[[2-(butanoylamino)acetyl]-methylamino]propanoic acid
CID 115596400
3-[3-ethylpentanoyl(methyl)amino]propanoic acid
CID 119362677
3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 60989313
3-[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]propanoic acid
CID 119233192

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid (CID 115731280) is 3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid is CCCSCC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid?
The InChIKey is XOAPDMQURPHVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-6-14-7-8(11)10(2)5-4-9(12)13/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid?
3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 115731280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).