(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid

C7H12N2O2S — CID 106442264

IUPAC(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCC#N)[C@H](N)C(=O)O
InChIInChI=1S/C7H12N2O2S/c1-7(2,12-4-3-8)5(9)6(10)11/h5H,4,9H2,1-2H3,(H,10,11)/t5-/m1/s1
InChIKeyCGSVSFLHLBDUIM-RXMQYKEDSA-N
MW188.25 g/mol
LogP0.43
Rot. Bonds4

About (2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid

(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid (PubChem CID 106442264) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is (2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
PubChem CID106442264
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCC#N)[C@H](N)C(=O)O
InChIInChI=1S/C7H12N2O2S/c1-7(2,12-4-3-8)5(9)6(10)11/h5H,4,9H2,1-2H3,(H,10,11)/t5-/m1/s1
InChIKeyCGSVSFLHLBDUIM-RXMQYKEDSA-N
XLogP0.43
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid
CID 106443598
(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 106443087
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
CID 106443511
(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 106442436
(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
CID 106443145

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid (CID 106442264) is (2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid is CC(C)(SCC#N)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid?
The InChIKey is CGSVSFLHLBDUIM-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-7(2,12-4-3-8)5(9)6(10)11/h5H,4,9H2,1-2H3,(H,10,11)/t5-/m1/s1.
What are the key properties of (2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid?
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid has a molecular weight of 188.25 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 106442264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).