[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate

C17H23NO6S — CID 7866741

IUPAC[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
SMILESCCCCN(C(=O)COC(=O)c1ccc(O)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO6S/c1-2-3-9-18(14-8-10-25(22,23)12-14)16(20)11-24-17(21)13-4-6-15(19)7-5-13/h4-7,14,19H,2-3,8-12H2,1H3/t14-/m0/s1
InChIKeyZCTYGLRDFFZVSN-AWEZNQCLSA-N
MW369.44 g/mol
LogP1.36
Rot. Bonds7

About [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate

[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 7866741) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID7866741
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
SMILESCCCCN(C(=O)COC(=O)c1ccc(O)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23NO6S/c1-2-3-9-18(14-8-10-25(22,23)12-14)16(20)11-24-17(21)13-4-6-15(19)7-5-13/h4-7,14,19H,2-3,8-12H2,1H3/t14-/m0/s1
InChIKeyZCTYGLRDFFZVSN-AWEZNQCLSA-N
XLogP1.36
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472598
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404773
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 43026800
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55530189
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
CID 43044491
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501238

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate (CID 7866741) is [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate is CCCCN(C(=O)COC(=O)c1ccc(O)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is ZCTYGLRDFFZVSN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-2-3-9-18(14-8-10-25(22,23)12-14)16(20)11-24-17(21)13-4-6-15(19)7-5-13/h4-7,14,19H,2-3,8-12H2,1H3/t14-/m0/s1.
What are the key properties of [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate?
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 369.44 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 7866741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).