6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid

C11H21NO3S — CID 63980810

IUPAC6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid
SMILESCSCC(C)CNC(=O)CCCCC(=O)O
InChIInChI=1S/C11H21NO3S/c1-9(8-16-2)7-12-10(13)5-3-4-6-11(14)15/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyDNKSDKSOZHNCDO-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.75
Rot. Bonds9

About 6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid

6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid (PubChem CID 63980810) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid
PubChem CID63980810
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid
SMILESCSCC(C)CNC(=O)CCCCC(=O)O
InChIInChI=1S/C11H21NO3S/c1-9(8-16-2)7-12-10(13)5-3-4-6-11(14)15/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyDNKSDKSOZHNCDO-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-methyl-3-methylsulfanylpropyl)pentanamide
CID 107910118
5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]-5-oxopentanoic acid
CID 63958104
4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid
CID 63966932
N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide
CID 63960200
6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid
CID 107151219
3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
CID 63964847
N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
CID 130353709
2-cyano-N-(2-methyl-3-methylsulfanylpropyl)acetamide
CID 63959776
5-(6-acetamidohexanoylamino)-4-methylpentanoic acid
CID 82682930
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
6-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-6-oxohexanoic acid
CID 107214923
4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid
CID 65288816

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid (CID 63980810) is 6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid is CSCC(C)CNC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid?
The InChIKey is DNKSDKSOZHNCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-9(8-16-2)7-12-10(13)5-3-4-6-11(14)15/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid?
6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 63980810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).