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

C12H23NO4S — CID 65058631

IUPAC4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-10(2)13(7-3-6-12(14)15)11-5-4-8-18(16,17)9-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyWPOULOUIVQLKNW-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.14
Rot. Bonds6

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

4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid (PubChem CID 65058631) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid
PubChem CID65058631
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-10(2)13(7-3-6-12(14)15)11-5-4-8-18(16,17)9-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyWPOULOUIVQLKNW-UHFFFAOYSA-N
XLogP1.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-cyclopropylcyclohexyl)-propan-2-ylamino]butanoic acid
CID 65058774
4-[(2-methylcyclopentyl)-propan-2-ylamino]butanoic acid
CID 65058593
4-[propan-2-yl-(3-propan-2-ylcyclobutyl)amino]butanoic acid
CID 103565080
4-[propan-2-yl-(1-propan-2-ylpyrrolidin-3-yl)amino]butanoic acid
CID 65058588
3-[(4,4-dimethylcycloheptyl)-propan-2-ylamino]propanoic acid
CID 65087705
4-[(2,2-dimethylcyclopentyl)-propan-2-ylamino]butanoic acid
CID 79863209
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
4-[(2-tert-butylcyclohexyl)-propan-2-ylamino]butanoic acid
CID 65058866
4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid
CID 62083694
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 60839549
2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid (CID 65058631) is 4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C1CCCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid?
The InChIKey is WPOULOUIVQLKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-10(2)13(7-3-6-12(14)15)11-5-4-8-18(16,17)9-11/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid?
4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid has a molecular weight of 277.39 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-3-yl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 65058631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).