2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid

C8H15NO3S — CID 82820736

IUPAC2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid
SMILESCSCCNC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-8(2,7(11)12)6(10)9-4-5-13-3/h4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyDNDNWRBYBKXERI-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.58
Rot. Bonds5

About 2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid

2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid (PubChem CID 82820736) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid
PubChem CID82820736
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid
SMILESCSCCNC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-8(2,7(11)12)6(10)9-4-5-13-3/h4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyDNDNWRBYBKXERI-UHFFFAOYSA-N
XLogP0.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,2,3-trimethyl-N-(2-methylsulfanylethyl)butanamide
CID 65267164
2-(ethylamino)-2-methyl-N-(2-methylsulfanylethyl)propanamide
CID 63958213
2-amino-2-methyl-N-(2-methylsulfanylethyl)butanamide
CID 79811350
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111346329
2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 79801540
(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 63960155
3-[(3,3-difluoro-4-hydroxybutyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 167936407
3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821765
N-[2-(aminomethylsulfanyl)ethyl]-2,2-dimethylpropanamide
CID 167237901
1-amino-N-(2-methylsulfanylethyl)cyclopropane-1-carboxamide
CID 65457024
2-ethylsulfanyl-N-(2-methylsulfanylethyl)acetamide;methane
CID 159962117
2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid
CID 82820922

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid (CID 82820736) is 2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid is CSCCNC(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid?
The InChIKey is DNDNWRBYBKXERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-8(2,7(11)12)6(10)9-4-5-13-3/h4-5H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid?
2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylsulfanylethylamino)-3-oxopropanoic acid is sourced from PubChem (CID 82820736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).