2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid

C11H18N2O3S — CID 106431208

IUPAC2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
SMILESC#CCSCCNC(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-4-7-17-8-6-12-10(16)13-11(3,5-2)9(14)15/h1H,5-8H2,2-3H3,(H,14,15)(H2,12,13,16)
InChIKeyWLWZTTXUZWOECY-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.91
Rot. Bonds7

About 2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid

2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid (PubChem CID 106431208) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
PubChem CID106431208
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
SMILESC#CCSCCNC(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-4-7-17-8-6-12-10(16)13-11(3,5-2)9(14)15/h1H,5-8H2,2-3H3,(H,14,15)(H2,12,13,16)
InChIKeyWLWZTTXUZWOECY-UHFFFAOYSA-N
XLogP0.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 79801540
2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
2-(aminomethyl)-2-methyl-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106427791
2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid
CID 79211602
3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 114187991
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid
CID 106431110
2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106427093
2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430930
2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid
CID 62310127

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid (CID 106431208) is 2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid is C#CCSCCNC(=O)NC(C)(CC)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid?
The InChIKey is WLWZTTXUZWOECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-4-7-17-8-6-12-10(16)13-11(3,5-2)9(14)15/h1H,5-8H2,2-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid?
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid has a molecular weight of 258.34 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106431208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).