2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid

C12H21NO3S2 — CID 116537513

IUPAC2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCC1CSCCS1
InChIInChI=1S/C12H21NO3S2/c1-12(2,3)9(11(15)16)10(14)13-6-8-7-17-4-5-18-8/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyWPGKPPHRCYDCDF-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.70
Rot. Bonds4

About 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid

2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid (PubChem CID 116537513) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid
PubChem CID116537513
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC Name2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCC1CSCCS1
InChIInChI=1S/C12H21NO3S2/c1-12(2,3)9(11(15)16)10(14)13-6-8-7-17-4-5-18-8/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyWPGKPPHRCYDCDF-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(1,4-dithian-2-ylmethyl)propanamide;hydrochloride
CID 119326363
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027
(2R)-2-amino-N-(1,4-dithian-2-ylmethyl)butanamide
CID 104866324
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-4-methylpentanamide;hydrochloride
CID 119788294
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-methylpentanamide
CID 103833140
4-amino-N-(1,4-dithian-2-ylmethyl)-4-methylpentanamide
CID 115739503
3,3-dimethyl-2-[(2-methylcyclopropyl)methylcarbamoyl]butanoic acid
CID 116537477
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide
CID 103797022
2-[(4-ethylcyclohexyl)methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116537018
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119326352
2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120976194
2-amino-N-(1,4-dithian-2-ylmethyl)-2-(oxan-4-yl)acetamide
CID 120793542

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid (CID 116537513) is 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)NCC1CSCCS1.
What is the InChIKey of 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid?
The InChIKey is WPGKPPHRCYDCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S2/c1-12(2,3)9(11(15)16)10(14)13-6-8-7-17-4-5-18-8/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid?
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid has a molecular weight of 291.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116537513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).