3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid

C8H15NO3S — CID 66139179

IUPAC3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid
SMILESCNC(=O)CCSC(C)CC(=O)O
InChIInChI=1S/C8H15NO3S/c1-6(5-8(11)12)13-4-3-7(10)9-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyVMSBNMCFMMMEKU-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds6

About 3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid

3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid (PubChem CID 66139179) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid
PubChem CID66139179
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid
SMILESCNC(=O)CCSC(C)CC(=O)O
InChIInChI=1S/C8H15NO3S/c1-6(5-8(11)12)13-4-3-7(10)9-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyVMSBNMCFMMMEKU-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid?
The IUPAC name of 3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid (CID 66139179) is 3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid is CNC(=O)CCSC(C)CC(=O)O.
What is the InChIKey of 3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid?
The InChIKey is VMSBNMCFMMMEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-6(5-8(11)12)13-4-3-7(10)9-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid?
3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid is sourced from PubChem (CID 66139179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).