6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid

C12H21NO4S — CID 20574752

IUPAC6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid
SMILESCC(=O)SCC(CCCCN(C)C(C)=O)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-9(14)13(3)7-5-4-6-11(12(16)17)8-18-10(2)15/h11H,4-8H2,1-3H3,(H,16,17)
InChIKeyNHALPQGMUPYUMU-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.62
Rot. Bonds8

About 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid

6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid (PubChem CID 20574752) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid.

Molecular Properties

Compound Name6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid
PubChem CID20574752
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid
SMILESCC(=O)SCC(CCCCN(C)C(C)=O)C(=O)O
InChIInChI=1S/C12H21NO4S/c1-9(14)13(3)7-5-4-6-11(12(16)17)8-18-10(2)15/h11H,4-8H2,1-3H3,(H,16,17)
InChIKeyNHALPQGMUPYUMU-UHFFFAOYSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid?
The IUPAC name of 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid (CID 20574752) is 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid.
What is the SMILES notation for 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid?
The canonical SMILES for 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid is CC(=O)SCC(CCCCN(C)C(C)=O)C(=O)O.
What is the InChIKey of 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid?
The InChIKey is NHALPQGMUPYUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-9(14)13(3)7-5-4-6-11(12(16)17)8-18-10(2)15/h11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid?
6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid has a molecular weight of 275.37 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoic acid is sourced from PubChem (CID 20574752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).