2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C13H20N2O3S — CID 105353958

IUPAC2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)NC(C)(C#N)C1CC1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-8(2)11(12(17)18)19-6-10(16)15-13(3,7-14)9-4-5-9/h8-9,11H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXNNJCLITVDLGDJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.64
Rot. Bonds7

About 2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353958) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353958
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)NC(C)(C#N)C1CC1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-8(2)11(12(17)18)19-6-10(16)15-13(3,7-14)9-4-5-9/h8-9,11H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXNNJCLITVDLGDJ-UHFFFAOYSA-N
XLogP1.64
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105353958) is 2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCC(=O)NC(C)(C#N)C1CC1)C(=O)O.
What is the InChIKey of 2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is XNNJCLITVDLGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8(2)11(12(17)18)19-6-10(16)15-13(3,7-14)9-4-5-9/h8-9,11H,4-6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).