(2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide

C14H25NO5S — CID 96999212

IUPAC(2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide
SMILESC=CCCO[C@@H](C)C(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO5S/c1-4-5-8-20-12(2)14(16)15(7-9-19-3)13-6-10-21(17,18)11-13/h4,12-13H,1,5-11H2,2-3H3/t12-,13+/m0/s1
InChIKeyNAPNAMDSZULNGK-QWHCGFSZSA-N
MW319.42 g/mol
LogP0.63
Rot. Bonds9

About (2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide

(2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 96999212) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is (2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide
PubChem CID96999212
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name(2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide
SMILESC=CCCO[C@@H](C)C(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO5S/c1-4-5-8-20-12(2)14(16)15(7-9-19-3)13-6-10-21(17,18)11-13/h4,12-13H,1,5-11H2,2-3H3/t12-,13+/m0/s1
InChIKeyNAPNAMDSZULNGK-QWHCGFSZSA-N
XLogP0.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 62727218
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butanamide
CID 79024346
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
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-methoxyethyl)-N-methyloxamide
CID 108526153
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 61266603
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)carbamate
CID 79346493
N-butan-2-yl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108505466
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949711
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 60937621
N-tert-butyl-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-methoxyethyl)oxamide
CID 108527290
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide (CID 96999212) is (2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide is C=CCCO[C@@H](C)C(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is NAPNAMDSZULNGK-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-4-5-8-20-12(2)14(16)15(7-9-19-3)13-6-10-21(17,18)11-13/h4,12-13H,1,5-11H2,2-3H3/t12-,13+/m0/s1.
What are the key properties of (2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide?
(2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 319.42 g/mol, XLogP of 0.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 96999212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).