4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H19NO6S — CID 76993094

IUPAC4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO6S/c1-8(9(2)12(16)17)11(15)13(4-5-14)10-3-6-20(18,19)7-10/h10,14H,3-7H2,1-2H3,(H,16,17)
InChIKeyQXQMKNBXBXHRNU-UHFFFAOYSA-N
MW305.35 g/mol
LogP-0.58
Rot. Bonds5

About 4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993094) has the molecular formula C12H19NO6S and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993094
Molecular FormulaC12H19NO6S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO6S/c1-8(9(2)12(16)17)11(15)13(4-5-14)10-3-6-20(18,19)7-10/h10,14H,3-7H2,1-2H3,(H,16,17)
InChIKeyQXQMKNBXBXHRNU-UHFFFAOYSA-N
XLogP-0.58
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992822
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)propanamide
CID 60743082
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978363
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamate
CID 79345370
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
CID 18876358
1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 18801531
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)butanediamide
CID 54870819
2-[cyclobutyl-(1,1-dioxothiolan-3-yl)amino]ethanol
CID 102870203
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 60955727
2-[tert-butyl-(1,1-dioxothiolan-3-yl)amino]ethanol
CID 59691476
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-N'-(2-methoxyethyl)oxamide
CID 108527246

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993094) is 4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is QXQMKNBXBXHRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6S/c1-8(9(2)12(16)17)11(15)13(4-5-14)10-3-6-20(18,19)7-10/h10,14H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 305.35 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).