2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C11H18N2O3S — CID 43091358

IUPAC2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC(C)(C#N)C(C)C)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-7(2)11(4,6-12)13-9(14)5-17-8(3)10(15)16/h7-8H,5H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyFHKUABVAHWNOHO-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.25
Rot. Bonds6

About 2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43091358) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43091358
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC(C)(C#N)C(C)C)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-7(2)11(4,6-12)13-9(14)5-17-8(3)10(15)16/h7-8H,5H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyFHKUABVAHWNOHO-UHFFFAOYSA-N
XLogP1.25
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-2-methylpropyl)sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 66228331
2-(4-bromophenyl)sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669494
2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237344
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606007
2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 12945446
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772069
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772067
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7744021
2-azido-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 61373270
N-(2-cyano-3-methylbutan-2-yl)-2-hydroxypropanamide
CID 18700272
2-[2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708935
N-(2-cyano-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 78547582

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43091358) is 2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)NC(C)(C#N)C(C)C)C(=O)O.
What is the InChIKey of 2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is FHKUABVAHWNOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7(2)11(4,6-12)13-9(14)5-17-8(3)10(15)16/h7-8H,5H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 258.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43091358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).