2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C10H16N2O3S — CID 105353419

IUPAC2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)NCCC#N)C(=O)O
InChIInChI=1S/C10H16N2O3S/c1-7(2)9(10(14)15)16-6-8(13)12-5-3-4-11/h7,9H,3,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyQULGGCDNCJFXQO-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.86
Rot. Bonds7

About 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353419) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353419
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)NCCC#N)C(=O)O
InChIInChI=1S/C10H16N2O3S/c1-7(2)9(10(14)15)16-6-8(13)12-5-3-4-11/h7,9H,3,5-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyQULGGCDNCJFXQO-UHFFFAOYSA-N
XLogP0.86
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-Methylbutylsulfanylmethyl)-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 9838933
4-Methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid
CID 90918671
3,3-Dimethyl-4-[2-(2-methylpropanoylamino)ethylsulfanyl]-4-oxobutanoic acid
CID 118441614
4-[2-(2-Methylpropanoylamino)ethylsulfanyl]-4-oxobutanoic acid
CID 118441625
3-[2-Methyl-3-(propanoylamino)propyl]sulfanylpropanoic acid
CID 118861478
4-(1-Acetamido-3-methylbutan-2-yl)sulfanyl-4-oxobutanoic acid
CID 123331803
3-[2,3-Dimethyl-4-oxo-4-(propan-2-ylamino)butan-2-yl]sulfanylpropanoic acid
CID 134204037
(2R)-2-cyano-N-ethyl-3-[2-(ethylamino)-2-oxoethyl]sulfanylpropanamide;molecular hydrogen
CID 143242206
(2S)-3-(1-acetamidoethylsulfanyl)-2,3-dimethylbutanoic acid
CID 154517344
2-[[[2-(Aminomethyl)-4-methylsulfanylbutanoyl]amino]methyl]-4-methylsulfanylbutanoic acid
CID 163939495
4-[2-(Propanoylamino)ethylsulfanyl]butanoic acid
CID 174821919
4-Ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid
CID 177187627

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105353419) is 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCC(=O)NCCC#N)C(=O)O.
What is the InChIKey of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is QULGGCDNCJFXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7(2)9(10(14)15)16-6-8(13)12-5-3-4-11/h7,9H,3,5-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 244.32 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).