(2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid

C13H23NO4S — CID 106443124

IUPAC(2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCC1COC2(CCCC2)O1)[C@@H](N)C(=O)O
InChIInChI=1S/C13H23NO4S/c1-12(2,10(14)11(15)16)19-8-9-7-17-13(18-9)5-3-4-6-13/h9-10H,3-8,14H2,1-2H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyVLWPKLYTSZCQOG-AXDSSHIGSA-N
MW289.40 g/mol
LogP1.60
Rot. Bonds5

About (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid

(2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid (PubChem CID 106443124) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid
PubChem CID106443124
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name(2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCC1COC2(CCCC2)O1)[C@@H](N)C(=O)O
InChIInChI=1S/C13H23NO4S/c1-12(2,10(14)11(15)16)19-8-9-7-17-13(18-9)5-3-4-6-13/h9-10H,3-8,14H2,1-2H3,(H,15,16)/t9?,10-/m0/s1
InChIKeyVLWPKLYTSZCQOG-AXDSSHIGSA-N
XLogP1.60
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106442961
(2R)-2-amino-3-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]butanoic acid
CID 106442864
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propan-2-amine
CID 66219678
3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
CID 43352504
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate
CID 54401844
3-propyl-1,4-dioxaspiro[4.4]nonane
CID 14592507
1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123956251
(2R)-2-amino-3-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442838
N'-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N-ethyloxamide
CID 7647063
(2S)-2-amino-3-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443574

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid (CID 106443124) is (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid is CC(C)(SCC1COC2(CCCC2)O1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid?
The InChIKey is VLWPKLYTSZCQOG-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-12(2,10(14)11(15)16)19-8-9-7-17-13(18-9)5-3-4-6-13/h9-10H,3-8,14H2,1-2H3,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid?
(2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid has a molecular weight of 289.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 106443124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).