4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid

C12H23NO6S2 — CID 62083694

IUPAC4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO6S2/c1-10(2)13(7-3-4-12(14)15)21(18,19)11-5-8-20(16,17)9-6-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeySOXQPTCCQBTWQK-UHFFFAOYSA-N
MW341.45 g/mol
LogP0.47
Rot. Bonds7

About 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 62083694) has the molecular formula C12H23NO6S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID62083694
Molecular FormulaC12H23NO6S2
Molecular Weight341.45 g/mol
Exact Mass341.10
IUPAC Name4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO6S2/c1-10(2)13(7-3-4-12(14)15)21(18,19)11-5-8-20(16,17)9-6-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeySOXQPTCCQBTWQK-UHFFFAOYSA-N
XLogP0.47
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic 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 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid (CID 62083694) is 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is SOXQPTCCQBTWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S2/c1-10(2)13(7-3-4-12(14)15)21(18,19)11-5-8-20(16,17)9-6-11/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 341.45 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 62083694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).