3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid

C9H17NO3S — CID 21340893

IUPAC3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid
SMILESCNCCSCC(CC(=O)O)C(C)=O
InChIInChI=1S/C9H17NO3S/c1-7(11)8(5-9(12)13)6-14-4-3-10-2/h8,10H,3-6H2,1-2H3,(H,12,13)
InChIKeyXQTJEVOWZKMZHW-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.62
Rot. Bonds8

About 3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid

3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid (PubChem CID 21340893) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid
PubChem CID21340893
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid
SMILESCNCCSCC(CC(=O)O)C(C)=O
InChIInChI=1S/C9H17NO3S/c1-7(11)8(5-9(12)13)6-14-4-3-10-2/h8,10H,3-6H2,1-2H3,(H,12,13)
InChIKeyXQTJEVOWZKMZHW-UHFFFAOYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.62
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid?
The IUPAC name of 3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid (CID 21340893) is 3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid?
The canonical SMILES for 3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid is CNCCSCC(CC(=O)O)C(C)=O.
What is the InChIKey of 3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid?
The InChIKey is XQTJEVOWZKMZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(11)8(5-9(12)13)6-14-4-3-10-2/h8,10H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid?
3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid is sourced from PubChem (CID 21340893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).