2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid

C9H17NO4S — CID 104569893

IUPAC2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOCCCN(C)C(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-10(4-3-5-14-2)8(11)6-15-7-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyOWXBMBVSIIBTQB-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.30
Rot. Bonds8

About 2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569893) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569893
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOCCCN(C)C(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-10(4-3-5-14-2)8(11)6-15-7-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyOWXBMBVSIIBTQB-UHFFFAOYSA-N
XLogP0.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104570155
2-(4-methoxybutylsulfanyl)acetic acid
CID 104646818
4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991887
3-[2-methoxyethyl(methyl)amino]-3-oxopropanoic acid
CID 62230101
N-(3-aminopropyl)-2-[3-methoxypropyl(methyl)amino]-N-methylacetamide
CID 62984269
2-[2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569874
3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 62997589
2-(cyclopropylmethylamino)-N-(3-methoxypropyl)-N-methylacetamide
CID 63008232
2-ethyl-2-[[3-methoxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 79803516
3-(ethylamino)-N-(3-methoxypropyl)-N-methylbutanamide
CID 63008042
2-[acetyl(3-methoxypropyl)amino]-N-butyl-N-methylacetamide
CID 113160069

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569893) is 2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid is COCCCN(C)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OWXBMBVSIIBTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-10(4-3-5-14-2)8(11)6-15-7-9(12)13/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 235.30 g/mol, XLogP of 0.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).