3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid

C9H17NO4S — CID 115731555

IUPAC3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid
SMILESCOCCC(=O)NCCSCCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-14-5-2-8(11)10-4-7-15-6-3-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeyRAVWSTGTTULJFT-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.35
Rot. Bonds9

About 3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid

3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid (PubChem CID 115731555) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid
PubChem CID115731555
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid
SMILESCOCCC(=O)NCCSCCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-14-5-2-8(11)10-4-7-15-6-3-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeyRAVWSTGTTULJFT-UHFFFAOYSA-N
XLogP0.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
CID 115731585
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
3-[2-(2-methoxypropanoylamino)ethylsulfanyl]propanoic acid
CID 115731565
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237259
3-(5-methoxypentylsulfanyl)propanoic acid
CID 57305032
3-methoxy-N-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 166969109
2-hydroxy-3-(3-methoxypropanoylamino)-2-methylpropanoic acid
CID 66172346
5-(5-methoxypentanoylamino)pentanoic acid
CID 119234359
N-[2-(ethylamino)ethyl]-3-methoxypropanamide
CID 62658774
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]butanediamide
CID 50942114
N-[2-(3-methoxypropanoylamino)ethyl]-3-methylbutanamide
CID 108538534

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid (CID 115731555) is 3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid is COCCC(=O)NCCSCCC(=O)O.
What is the InChIKey of 3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid?
The InChIKey is RAVWSTGTTULJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-14-5-2-8(11)10-4-7-15-6-3-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid?
3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 115731555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).