2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid

C9H19NO2S — CID 112661600

IUPAC2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(C)CSC
InChIInChI=1S/C9H19NO2S/c1-5-8(9(11)12)10(3)7(2)6-13-4/h7-8H,5-6H2,1-4H3,(H,11,12)
InChIKeyVESIZGDLHQOECA-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.53
Rot. Bonds6

About 2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid

2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid (PubChem CID 112661600) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid
PubChem CID112661600
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(C)CSC
InChIInChI=1S/C9H19NO2S/c1-5-8(9(11)12)10(3)7(2)6-13-4/h7-8H,5-6H2,1-4H3,(H,11,12)
InChIKeyVESIZGDLHQOECA-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(propan-2-yl)amino]butanoic acid
CID 43808956
3-methoxy-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
CID 103224864
2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
CID 112551537
2-[methyl(5-methylheptan-3-yl)amino]butanoic acid
CID 65067988
2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid
CID 65067889
2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid
CID 103090457
bis((2R)-N,N-dimethyl-1-methylsulfanylpropan-2-amine);molecular oxygen
CID 157248032
N-methyl-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 112692053
3-[methyl(1-methylsulfanylpropan-2-yl)amino]butan-2-ol
CID 112663299
2-[2-aminoethyl(methyl)amino]butanoic acid
CID 63654075
2-[methyl(1-phenylpropyl)amino]butanoic acid
CID 65067637
2-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 112662748

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid?
The IUPAC name of 2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid (CID 112661600) is 2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid?
The canonical SMILES for 2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid is CCC(C(=O)O)N(C)C(C)CSC.
What is the InChIKey of 2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid?
The InChIKey is VESIZGDLHQOECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-8(9(11)12)10(3)7(2)6-13-4/h7-8H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid?
2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid is sourced from PubChem (CID 112661600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).