4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid

C11H19NO4S — CID 103242597

IUPAC4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-2-10(11(13)14)3-5-12-7-9-4-6-17(15,16)8-9/h3,9,12H,2,4-8H2,1H3,(H,13,14)
InChIKeyGDANXAQYCSNHDU-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.43
Rot. Bonds6

About 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid

4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid (PubChem CID 103242597) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid
PubChem CID103242597
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-2-10(11(13)14)3-5-12-7-9-4-6-17(15,16)8-9/h3,9,12H,2,4-8H2,1H3,(H,13,14)
InChIKeyGDANXAQYCSNHDU-UHFFFAOYSA-N
XLogP0.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid (CID 103242597) is 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid is CCC(=CCNCC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid?
The InChIKey is GDANXAQYCSNHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-2-10(11(13)14)3-5-12-7-9-4-6-17(15,16)8-9/h3,9,12H,2,4-8H2,1H3,(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid has a molecular weight of 261.34 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)methylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103242597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).