2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid

C9H18N2O3S — CID 79801540

IUPAC2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NCCSC)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-4-9(2,7(12)13)11-8(14)10-5-6-15-3/h4-6H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyIKPDLMVPPHMUEA-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.90
Rot. Bonds6

About 2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid

2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid (PubChem CID 79801540) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
PubChem CID79801540
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NCCSC)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-4-9(2,7(12)13)11-8(14)10-5-6-15-3/h4-6H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyIKPDLMVPPHMUEA-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.90
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-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208
2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid
CID 79211602
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylbutanoic acid
CID 79799154
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid
CID 62310127
(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 63960155
2-methyl-2-[4-[methyl(propan-2-yl)amino]butylcarbamoylamino]butanoic acid
CID 79801991
2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid
CID 82820736
2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid
CID 106405065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid (CID 79801540) is 2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid is CCC(C)(NC(=O)NCCSC)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid?
The InChIKey is IKPDLMVPPHMUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-4-9(2,7(12)13)11-8(14)10-5-6-15-3/h4-6H2,1-3H3,(H,12,13)(H2,10,11,14).
What are the key properties of 2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid?
2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid has a molecular weight of 234.32 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 79801540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).