2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid

C10H19NO3S — CID 65218166

IUPAC2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)CSC(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-8(10(13)14)5-11-9(12)6-15-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyJSQLEUQMPWXPMM-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.36
Rot. Bonds7

About 2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid

2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid (PubChem CID 65218166) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid
PubChem CID65218166
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)CSC(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-8(10(13)14)5-11-9(12)6-15-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyJSQLEUQMPWXPMM-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylpentanoylamino)methyl]butanoic acid
CID 65218039
N-(2-hydroxypropyl)-2-propan-2-ylsulfanylacetamide
CID 43418189
N-(3-hydroxy-2-methylpropyl)-2-propan-2-ylsulfanylacetamide
CID 65031917
2-[[(5-amino-4-methylpentanoyl)amino]methyl]butanoic acid
CID 82689234
2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
2-[[3-(methylamino)propanoylamino]methyl]butanoic acid
CID 65224493
2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid
CID 62884181
2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid
CID 79270508
2-[(2-methylpentan-3-ylcarbamoylamino)methyl]butanoic acid
CID 65223057
2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
CID 43469805
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
CID 65219184
2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65218089

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid (CID 65218166) is 2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid is CCC(CNC(=O)CSC(C)C)C(=O)O.
What is the InChIKey of 2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid?
The InChIKey is JSQLEUQMPWXPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-8(10(13)14)5-11-9(12)6-15-7(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid?
2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65218166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).