2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid

C14H20N2O3S — CID 79211602

IUPAC2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NCCSc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-3-14(2,12(17)18)16-13(19)15-9-10-20-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyCPWVIWWMXTUYNX-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.33
Rot. Bonds7

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

2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid (PubChem CID 79211602) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid
PubChem CID79211602
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)NCCSc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-3-14(2,12(17)18)16-13(19)15-9-10-20-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyCPWVIWWMXTUYNX-UHFFFAOYSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.33
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-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
CID 110892414
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208
2-amino-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 54881057
2,2-difluoro-N-(2-phenylsulfanylethyl)acetamide
CID 103603525
2-[2-(2-methoxyphenyl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 106262032
2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid
CID 60710409
(2S)-2-amino-N-(2-phenylsulfanylethyl)propanamide;hydrochloride
CID 119272241
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
1-(4-phenylsulfanylbutyl)-3-propylurea
CID 141077267
2-(3-benzamidopropanoylamino)-2-methylbutanoic acid
CID 79789289

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid (CID 79211602) is 2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid is CCC(C)(NC(=O)NCCSc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid?
The InChIKey is CPWVIWWMXTUYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-14(2,12(17)18)16-13(19)15-9-10-20-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid?
2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.33, 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-phenylsulfanylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 79211602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).