2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid

C10H20N2O3S — CID 79801622

IUPAC2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NCCCSC)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-4-10(2,8(13)14)12-9(15)11-6-5-7-16-3/h4-7H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyYKJBHZLGBWAOIM-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.29
Rot. Bonds7

About 2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid

2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid (PubChem CID 79801622) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
PubChem CID79801622
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NCCCSC)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-4-10(2,8(13)14)12-9(15)11-6-5-7-16-3/h4-7H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyYKJBHZLGBWAOIM-UHFFFAOYSA-N
XLogP1.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 79801540
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208
2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid
CID 79801991
2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid
CID 79211602
2-(butylcarbamoylamino)-2-methylpentanoic acid
CID 43619164
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylbutanoic acid
CID 79799154
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid
CID 62310127
1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea
CID 111435214

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid (CID 79801622) is 2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid is CCC(C)(NC(=O)NCCCSC)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid?
The InChIKey is YKJBHZLGBWAOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-4-10(2,8(13)14)12-9(15)11-6-5-7-16-3/h4-7H2,1-3H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid?
2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid has a molecular weight of 248.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 79801622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).