(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid

C6H13NO2S — CID 6451891

IUPAC(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
SMILESCN[C@@H](CCSC)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyYAXAFCHJCYILRU-YFKPBYRVSA-N
MW163.24 g/mol
LogP0.41
Rot. Bonds5

About (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid

(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid (PubChem CID 6451891) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
PubChem CID6451891
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
SMILESCN[C@@H](CCSC)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyYAXAFCHJCYILRU-YFKPBYRVSA-N
XLogP0.41
TPSA49.33 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 ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
(2S)-5-amino-2-(methylamino)pentanoic acid;(2S)-2-(methylamino)hexanoic acid;(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid;(2S)-2-(methylamino)pentanoic acid
CID 159581911
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
CID 88722739
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid
CID 87269136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid (CID 6451891) is (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid is CN[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is YAXAFCHJCYILRU-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6451891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).