2-(aminomethyl)-4-methylsulfanylbutanoic acid

C6H13NO2S — CID 55297456

IUPAC2-(aminomethyl)-4-methylsulfanylbutanoic acid
SMILESCSCCC(CN)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-10-3-2-5(4-7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
InChIKeyQNMCQXHZGPOKQR-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.40
Rot. Bonds5

About 2-(aminomethyl)-4-methylsulfanylbutanoic acid

2-(aminomethyl)-4-methylsulfanylbutanoic acid (PubChem CID 55297456) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methylsulfanylbutanoic acid
PubChem CID55297456
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name2-(aminomethyl)-4-methylsulfanylbutanoic acid
SMILESCSCCC(CN)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-10-3-2-5(4-7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
InChIKeyQNMCQXHZGPOKQR-UHFFFAOYSA-N
XLogP0.40
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylsulfanylethyl)butanedioic acid
CID 91591111
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methylsulfanylbutanoic acid (CID 55297456) is 2-(aminomethyl)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methylsulfanylbutanoic acid is CSCCC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-methylsulfanylbutanoic acid?
The InChIKey is QNMCQXHZGPOKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-10-3-2-5(4-7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9).
What are the key properties of 2-(aminomethyl)-4-methylsulfanylbutanoic acid?
2-(aminomethyl)-4-methylsulfanylbutanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 55297456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).