(2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid

C12H23NO3S — CID 106442961

IUPAC(2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC1(C)CCC(CSC(C)(C)[C@H](N)C(=O)O)O1
InChIInChI=1S/C12H23NO3S/c1-11(2)6-5-8(16-11)7-17-12(3,4)9(13)10(14)15/h8-9H,5-7,13H2,1-4H3,(H,14,15)/t8?,9-/m1/s1
InChIKeyJKPQGYRJEICUIC-YGPZHTELSA-N
MW261.39 g/mol
LogP1.87
Rot. Bonds5

About (2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid

(2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106442961) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is (2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106442961
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name(2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC1(C)CCC(CSC(C)(C)[C@H](N)C(=O)O)O1
InChIInChI=1S/C12H23NO3S/c1-11(2)6-5-8(16-11)7-17-12(3,4)9(13)10(14)15/h8-9H,5-7,13H2,1-4H3,(H,14,15)/t8?,9-/m1/s1
InChIKeyJKPQGYRJEICUIC-YGPZHTELSA-N
XLogP1.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106443124
(2R)-2-amino-3-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]butanoic acid
CID 106442864
3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 116520691
2-(aminomethyl)-3-(5,5-dimethyloxolan-2-yl)-2-methylpropanoic acid
CID 106487161
2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]butanoic acid
CID 105354346
1-(5,5-dimethyloxolan-2-yl)butan-2-amine
CID 116524943
2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 116522712
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
1-(5,5-dimethyloxolan-2-yl)pentan-3-one
CID 116522536
6-(5,5-dimethyloxolan-2-yl)-2,2-dimethylhexan-3-amine
CID 116524272
(2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid
CID 106442246
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid (CID 106442961) is (2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid is CC1(C)CCC(CSC(C)(C)[C@H](N)C(=O)O)O1.
What is the InChIKey of (2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is JKPQGYRJEICUIC-YGPZHTELSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-11(2)6-5-8(16-11)7-17-12(3,4)9(13)10(14)15/h8-9H,5-7,13H2,1-4H3,(H,14,15)/t8?,9-/m1/s1.
What are the key properties of (2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid?
(2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 261.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106442961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).