2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid

C12H23NO2S — CID 79958155

IUPAC2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1CSCC(C)(C)C1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-8(2)10(11(14)15)13-9-5-12(3,4)7-16-6-9/h8-10,13H,5-7H2,1-4H3,(H,14,15)
InChIKeyDKYBABOPXDMMEV-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.22
Rot. Bonds4

About 2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid

2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid (PubChem CID 79958155) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid
PubChem CID79958155
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1CSCC(C)(C)C1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-8(2)10(11(14)15)13-9-5-12(3,4)7-16-6-9/h8-10,13H,5-7H2,1-4H3,(H,14,15)
InChIKeyDKYBABOPXDMMEV-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2,2-Dimethyl-1,4-thiazinane-3-carboxylic acid
CID 11984304
(3R)-5,7,7-trimethyl-1,4-thiazepane-3-carboxylic acid
CID 91288557
5,5-Dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
CID 79947341
4,4-Dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
CID 79948238
2,2-Dimethylthiomorpholine-3-carboxylic acid
CID 13127852
2-(2-Methylpropylamino)-4-methylsulfanylbutanoic acid
CID 17799945
2-[(1-Carboxy-3-methylsulfanylpropyl)amino]-4-methylpentanoic acid
CID 20596002
2-(2-Cyclohexylsulfanylethylamino)butanoic acid
CID 21439044
(2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid
CID 22858032
2-Tert-butyl-1,3-thiazinane-4-carboxylic acid
CID 24785362
(2S)-2-(2-cyclohexylsulfanylethylamino)butanoic acid
CID 54515345
(3R)-2,2-Dimethyl-thiomorpholine-3-carboxylic acid
CID 55253165

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid (CID 79958155) is 2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid is CC(C)C(NC1CSCC(C)(C)C1)C(=O)O.
What is the InChIKey of 2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid?
The InChIKey is DKYBABOPXDMMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-8(2)10(11(14)15)13-9-5-12(3,4)7-16-6-9/h8-10,13H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid?
2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid has a molecular weight of 245.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethylthian-3-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 79958155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).