4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid

C12H22N2O5S — CID 43473726

IUPAC4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid
SMILESCCN(C(=O)CNCCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S/c1-2-14(10-5-7-20(18,19)9-10)11(15)8-13-6-3-4-12(16)17/h10,13H,2-9H2,1H3,(H,16,17)
InChIKeyLYXBQRHMMONGAG-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.52
Rot. Bonds8

About 4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid

4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid (PubChem CID 43473726) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid
PubChem CID43473726
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid
SMILESCCN(C(=O)CNCCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S/c1-2-14(10-5-7-20(18,19)9-10)11(15)8-13-6-3-4-12(16)17/h10,13H,2-9H2,1H3,(H,16,17)
InChIKeyLYXBQRHMMONGAG-UHFFFAOYSA-N
XLogP-0.52
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid (CID 43473726) is 4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid is CCN(C(=O)CNCCCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is LYXBQRHMMONGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-2-14(10-5-7-20(18,19)9-10)11(15)8-13-6-3-4-12(16)17/h10,13H,2-9H2,1H3,(H,16,17).
What are the key properties of 4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid?
4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 306.38 g/mol, XLogP of -0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).