(2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C13H21N3O3S — CID 106442838

IUPAC(2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NC1(C#N)CCCC1)[C@H](N)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-12(2,10(15)11(18)19)20-7-9(17)16-13(8-14)5-3-4-6-13/h10H,3-7,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyWVBKGIASGMMXIA-SNVBAGLBSA-N
MW299.40 g/mol
LogP0.86
Rot. Bonds6

About (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

(2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106442838) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106442838
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NC1(C#N)CCCC1)[C@H](N)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-12(2,10(15)11(18)19)20-7-9(17)16-13(8-14)5-3-4-6-13/h10H,3-7,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyWVBKGIASGMMXIA-SNVBAGLBSA-N
XLogP0.86
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443574
N-(1-cyanocyclopentyl)propanamide
CID 55029198
2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
CID 66232359
N-(1-cyanocyclopentyl)-3,3-dimethylbutanamide
CID 55029199
(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442631
N-(1-cyanocyclooctyl)-3,3-dimethylbutanamide
CID 54904649
N-(1-cyanocyclopentyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392467
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060049
2-(3-aminopropylsulfanyl)-N-(1-cyanocyclopentyl)acetamide
CID 66218066
(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
CID 114189264
[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060805
N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide
CID 60968545

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106442838) is (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)(SCC(=O)NC1(C#N)CCCC1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is WVBKGIASGMMXIA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-12(2,10(15)11(18)19)20-7-9(17)16-13(8-14)5-3-4-6-13/h10H,3-7,15H2,1-2H3,(H,16,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 299.40 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106442838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).