4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid

C11H21NO6S2 — CID 60827639

IUPAC4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO6S2/c1-9(2)12(6-3-4-11(13)14)20(17,18)10-5-7-19(15,16)8-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyDRWHWAWTQYXJQK-UHFFFAOYSA-N
MW327.42 g/mol
LogP0.08
Rot. Bonds7

About 4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 60827639) has the molecular formula C11H21NO6S2 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID60827639
Molecular FormulaC11H21NO6S2
Molecular Weight327.42 g/mol
Exact Mass327.08
IUPAC Name4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO6S2/c1-9(2)12(6-3-4-11(13)14)20(17,18)10-5-7-19(15,16)8-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyDRWHWAWTQYXJQK-UHFFFAOYSA-N
XLogP0.08
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,1-Dioxothiolan-3-yl)amino]butanoic acid
CID 3098776
4-[(1,1-Dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid
CID 3695198
3-Carboxypropyl-(1,1-dioxothiolan-3-yl)azanium
CID 3817131
4-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058945
4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058947
4-[2-(Dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]butanoic acid
CID 20984123
4-[(1,1-Dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid
CID 20984717
4-[(1,1-Dioxothiolan-3-yl)-methylamino]butanoic acid
CID 20986231
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]butanoic acid
CID 20993217
3-Carboxypropyl-(1,1-dioxothiolan-3-yl)azanium;chloride
CID 21206250
4-[(1,1-Dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid
CID 22680369
3-[(1,1-Dioxothiolan-3-yl)-methylsulfamoyl]propanoic acid
CID 24253491

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid (CID 60827639) is 4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is DRWHWAWTQYXJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S2/c1-9(2)12(6-3-4-11(13)14)20(17,18)10-5-7-19(15,16)8-10/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 327.42 g/mol, XLogP of 0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60827639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).