2-amino-3-methyl-5-methylsulfanylhexanoic acid

C8H17NO2S — CID 123155966

IUPAC2-amino-3-methyl-5-methylsulfanylhexanoic acid
SMILESCSC(C)CC(C)C(N)C(=O)O
InChIInChI=1S/C8H17NO2S/c1-5(4-6(2)12-3)7(9)8(10)11/h5-7H,4,9H2,1-3H3,(H,10,11)
InChIKeyOISIWZQHXKIAIC-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.18
Rot. Bonds5

About 2-amino-3-methyl-5-methylsulfanylhexanoic acid

2-amino-3-methyl-5-methylsulfanylhexanoic acid (PubChem CID 123155966) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-amino-3-methyl-5-methylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-5-methylsulfanylhexanoic acid
PubChem CID123155966
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-amino-3-methyl-5-methylsulfanylhexanoic acid
SMILESCSC(C)CC(C)C(N)C(=O)O
InChIInChI=1S/C8H17NO2S/c1-5(4-6(2)12-3)7(9)8(10)11/h5-7H,4,9H2,1-3H3,(H,10,11)
InChIKeyOISIWZQHXKIAIC-UHFFFAOYSA-N
XLogP1.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-methylsulfanylhexanoic acid?
The IUPAC name of 2-amino-3-methyl-5-methylsulfanylhexanoic acid (CID 123155966) is 2-amino-3-methyl-5-methylsulfanylhexanoic acid.
What is the SMILES notation for 2-amino-3-methyl-5-methylsulfanylhexanoic acid?
The canonical SMILES for 2-amino-3-methyl-5-methylsulfanylhexanoic acid is CSC(C)CC(C)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-methyl-5-methylsulfanylhexanoic acid?
The InChIKey is OISIWZQHXKIAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-5(4-6(2)12-3)7(9)8(10)11/h5-7H,4,9H2,1-3H3,(H,10,11).
What are the key properties of 2-amino-3-methyl-5-methylsulfanylhexanoic acid?
2-amino-3-methyl-5-methylsulfanylhexanoic acid has a molecular weight of 191.30 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-methylsulfanylhexanoic acid is sourced from PubChem (CID 123155966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).