6-amino-2-methyl-4-sulfanylhexanoic acid

C7H15NO2S — CID 139712769

IUPAC6-amino-2-methyl-4-sulfanylhexanoic acid
SMILESCC(CC(S)CCN)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-5(7(9)10)4-6(11)2-3-8/h5-6,11H,2-4,8H2,1H3,(H,9,10)
InChIKeyGHIQPNIDJFWMPA-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.74
Rot. Bonds5

About 6-amino-2-methyl-4-sulfanylhexanoic acid

6-amino-2-methyl-4-sulfanylhexanoic acid (PubChem CID 139712769) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 6-amino-2-methyl-4-sulfanylhexanoic acid.

Molecular Properties

Compound Name6-amino-2-methyl-4-sulfanylhexanoic acid
PubChem CID139712769
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name6-amino-2-methyl-4-sulfanylhexanoic acid
SMILESCC(CC(S)CCN)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-5(7(9)10)4-6(11)2-3-8/h5-6,11H,2-4,8H2,1H3,(H,9,10)
InChIKeyGHIQPNIDJFWMPA-UHFFFAOYSA-N
XLogP0.74
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-methylbutanoic acid
CID 3759025
4-amino-2-methylpentanoic acid
CID 22105024
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
(2S)-5-amino-4-iodo-2-methyl-5-oxopentanoic acid
CID 163867560
(2S)-2-(2-aminoethyl)-4-methylpentanoic acid;hydrochloride
CID 120999853
4-(aminomethyl)-2-methylhexanoic acid
CID 177106642
2-(2-aminoethyl)-4-hydroxypentanoic acid
CID 104680935
(2S)-4-amino-2-methylbutanamide
CID 87412339
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
(E)-2,4-dimethyloct-6-enoic acid
CID 155168823
(2S,4S,6R)-6-amino-2,4-dimethylheptanoic acid
CID 94036784
4-amino-2-(3-methylbutan-2-ylsulfanyl)butanoic acid
CID 107767377

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-4-sulfanylhexanoic acid?
The IUPAC name of 6-amino-2-methyl-4-sulfanylhexanoic acid (CID 139712769) is 6-amino-2-methyl-4-sulfanylhexanoic acid.
What is the SMILES notation for 6-amino-2-methyl-4-sulfanylhexanoic acid?
The canonical SMILES for 6-amino-2-methyl-4-sulfanylhexanoic acid is CC(CC(S)CCN)C(=O)O.
What is the InChIKey of 6-amino-2-methyl-4-sulfanylhexanoic acid?
The InChIKey is GHIQPNIDJFWMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-5(7(9)10)4-6(11)2-3-8/h5-6,11H,2-4,8H2,1H3,(H,9,10).
What are the key properties of 6-amino-2-methyl-4-sulfanylhexanoic acid?
6-amino-2-methyl-4-sulfanylhexanoic acid has a molecular weight of 177.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-4-sulfanylhexanoic acid is sourced from PubChem (CID 139712769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).