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

C13H21N3O3S — CID 106442631

IUPAC(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C#N)(NC(=O)CSC(C)(C)[C@H](N)C(=O)O)C1CC1
InChIInChI=1S/C13H21N3O3S/c1-12(2,10(15)11(18)19)20-6-9(17)16-13(3,7-14)8-4-5-8/h8,10H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t10-,13?/m1/s1
InChIKeyKLLLHAPFHZKOFO-VUUHIHSGSA-N
MW299.40 g/mol
LogP0.72
Rot. Bonds7

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

(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106442631) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106442631
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C#N)(NC(=O)CSC(C)(C)[C@H](N)C(=O)O)C1CC1
InChIInChI=1S/C13H21N3O3S/c1-12(2,10(15)11(18)19)20-6-9(17)16-13(3,7-14)8-4-5-8/h8,10H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t10-,13?/m1/s1
InChIKeyKLLLHAPFHZKOFO-VUUHIHSGSA-N
XLogP0.72
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-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

(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142496
2-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353958
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide
CID 96537724
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-oxopropylsulfanyl)acetamide
CID 96568406
(2S)-2-amino-3-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443409
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 8024703
(2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442838
(2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443574
(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442698
2-(5-amino-2-chlorophenyl)sulfanyl-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 79133889
(2S)-2-amino-3-methyl-3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 106443639
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106442631) is (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C#N)(NC(=O)CSC(C)(C)[C@H](N)C(=O)O)C1CC1.
What is the InChIKey of (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is KLLLHAPFHZKOFO-VUUHIHSGSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-12(2,10(15)11(18)19)20-6-9(17)16-13(3,7-14)8-4-5-8/h8,10H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t10-,13?/m1/s1.
What are the key properties of (2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2R)-2-amino-3-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 299.40 g/mol, XLogP of 0.72, 7 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-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106442631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).