2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid

C9H14N2O4S — CID 81229467

IUPAC2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)CC(=O)NCCC#N
InChIInChI=1S/C9H14N2O4S/c1-9(2,8(13)14)16(15)6-7(12)11-5-3-4-10/h3,5-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyMHHMCARVXPRDLK-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.37
Rot. Bonds6

About 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid

2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid (PubChem CID 81229467) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
PubChem CID81229467
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)CC(=O)NCCC#N
InChIInChI=1S/C9H14N2O4S/c1-9(2,8(13)14)16(15)6-7(12)11-5-3-4-10/h3,5-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyMHHMCARVXPRDLK-UHFFFAOYSA-N
XLogP-0.37
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62821797
2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide
CID 81194531
3-cyano-N-(3,3-dimethylbutyl)propanamide
CID 115173922
2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 79269459
N-(2-cyanoethyl)butanamide
CID 14899794
methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate
CID 66113309
N-(2-cyanoethyl)-2-methoxyacetamide
CID 60668880
2-[[2-(2-cyanoethylamino)-2-oxoethyl]amino]-2-methylpropanamide
CID 61219041
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
CID 43442289
2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
CID 61368440
N-(2-cyanoethyl)-2-(2-cyclopropylpropan-2-ylamino)acetamide
CID 104577956

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid (CID 81229467) is 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)CC(=O)NCCC#N.
What is the InChIKey of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
The InChIKey is MHHMCARVXPRDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-9(2,8(13)14)16(15)6-7(12)11-5-3-4-10/h3,5-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid?
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid has a molecular weight of 246.29 g/mol, XLogP of -0.37, 6 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]sulfinyl-2-methylpropanoic acid is sourced from PubChem (CID 81229467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).