N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide

C18H25NO6S — CID 9199641

IUPACN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide
SMILESCC[C@H](C)N(C(=O)COc1ccc(OC)cc1C=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25NO6S/c1-4-13(2)19(15-7-8-26(22,23)12-15)18(21)11-25-17-6-5-16(24-3)9-14(17)10-20/h5-6,9-10,13,15H,4,7-8,11-12H2,1-3H3/t13-,15-/m0/s1
InChIKeyMOJGCFIVDOFUAD-ZFWWWQNUSA-N
MW383.47 g/mol
LogP1.70
Rot. Bonds8

About N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide (PubChem CID 9199641) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide
PubChem CID9199641
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide
SMILESCC[C@H](C)N(C(=O)COc1ccc(OC)cc1C=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25NO6S/c1-4-13(2)19(15-7-8-26(22,23)12-15)18(21)11-25-17-6-5-16(24-3)9-14(17)10-20/h5-6,9-10,13,15H,4,7-8,11-12H2,1-3H3/t13-,15-/m0/s1
InChIKeyMOJGCFIVDOFUAD-ZFWWWQNUSA-N
XLogP1.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24686312
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554
2-(4-acetyl-2-methoxyphenoxy)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8808283
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41437035
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766482
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
CID 8537615
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9330368
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7860627
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853810

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide (CID 9199641) is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide is CC[C@H](C)N(C(=O)COc1ccc(OC)cc1C=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide?
The InChIKey is MOJGCFIVDOFUAD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-4-13(2)19(15-7-8-26(22,23)12-15)18(21)11-25-17-6-5-16(24-3)9-14(17)10-20/h5-6,9-10,13,15H,4,7-8,11-12H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide?
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide has a molecular weight of 383.47 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide is sourced from PubChem (CID 9199641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).