4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid

C12H21NO5S — CID 60826751

IUPAC4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c1-9(2)13(6-3-4-11(14)15)12(16)10-5-7-19(17,18)8-10/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyNOSBHVMTQROHME-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.52
Rot. Bonds6

About 4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid

4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid (PubChem CID 60826751) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid
PubChem CID60826751
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c1-9(2)13(6-3-4-11(14)15)12(16)10-5-7-19(17,18)8-10/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyNOSBHVMTQROHME-UHFFFAOYSA-N
XLogP0.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid (CID 60826751) is 4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid?
The InChIKey is NOSBHVMTQROHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-9(2)13(6-3-4-11(14)15)12(16)10-5-7-19(17,18)8-10/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid?
4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolane-3-carbonyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60826751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).