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

C10H15NO6S2 — CID 53320336

IUPAC5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid
SMILESCC1(C)SC(C(=O)O)C(C(=O)N[C@@H](CO)C(=O)O)S1
InChIInChI=1S/C10H15NO6S2/c1-10(2)18-5(6(19-10)9(16)17)7(13)11-4(3-12)8(14)15/h4-6,12H,3H2,1-2H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5?,6?/m0/s1
InChIKeyAGEGOFJKILOZRP-KXGSVCODSA-N
MW309.37 g/mol
LogP-0.41
Rot. Bonds5

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

5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid (PubChem CID 53320336) has the molecular formula C10H15NO6S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid
PubChem CID53320336
Molecular FormulaC10H15NO6S2
Molecular Weight309.37 g/mol
Exact Mass309.03
IUPAC Name5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid
SMILESCC1(C)SC(C(=O)O)C(C(=O)N[C@@H](CO)C(=O)O)S1
InChIInChI=1S/C10H15NO6S2/c1-10(2)18-5(6(19-10)9(16)17)7(13)11-4(3-12)8(14)15/h4-6,12H,3H2,1-2H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5?,6?/m0/s1
InChIKeyAGEGOFJKILOZRP-KXGSVCODSA-N
XLogP-0.41
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
The IUPAC name of 5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid (CID 53320336) is 5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid.
What is the SMILES notation for 5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
The canonical SMILES for 5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid is CC1(C)SC(C(=O)O)C(C(=O)N[C@@H](CO)C(=O)O)S1.
What is the InChIKey of 5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
The InChIKey is AGEGOFJKILOZRP-KXGSVCODSA-N. The full InChI is InChI=1S/C10H15NO6S2/c1-10(2)18-5(6(19-10)9(16)17)7(13)11-4(3-12)8(14)15/h4-6,12H,3H2,1-2H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5?,6?/m0/s1.
What are the key properties of 5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of -0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid is sourced from PubChem (CID 53320336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).