5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid

C12H19NO5S3 — CID 53325622

IUPAC5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid
SMILESCSCC[C@H](NC(=O)C1SC(C)(C)SC1C(=O)O)C(=O)O
InChIInChI=1S/C12H19NO5S3/c1-12(2)20-7(8(21-12)11(17)18)9(14)13-6(10(15)16)4-5-19-3/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7?,8?/m0/s1
InChIKeyQZOPIQOETQHRJN-KKMMWDRVSA-N
MW353.49 g/mol
LogP1.35
Rot. Bonds7

About 5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid

5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid (PubChem CID 53325622) has the molecular formula C12H19NO5S3 and a molecular weight of 353.49 g/mol. Its IUPAC name is 5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid
PubChem CID53325622
Molecular FormulaC12H19NO5S3
Molecular Weight353.49 g/mol
Exact Mass353.04
IUPAC Name5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid
SMILESCSCC[C@H](NC(=O)C1SC(C)(C)SC1C(=O)O)C(=O)O
InChIInChI=1S/C12H19NO5S3/c1-12(2)20-7(8(21-12)11(17)18)9(14)13-6(10(15)16)4-5-19-3/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7?,8?/m0/s1
InChIKeyQZOPIQOETQHRJN-KKMMWDRVSA-N
XLogP1.35
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
The IUPAC name of 5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid (CID 53325622) is 5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid.
What is the SMILES notation for 5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
The canonical SMILES for 5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid is CSCC[C@H](NC(=O)C1SC(C)(C)SC1C(=O)O)C(=O)O.
What is the InChIKey of 5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
The InChIKey is QZOPIQOETQHRJN-KKMMWDRVSA-N. The full InChI is InChI=1S/C12H19NO5S3/c1-12(2)20-7(8(21-12)11(17)18)9(14)13-6(10(15)16)4-5-19-3/h6-8H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7?,8?/m0/s1.
What are the key properties of 5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid has a molecular weight of 353.49 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid is sourced from PubChem (CID 53325622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).