ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate

C16H21NO5S — CID 47071341

IUPACethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO5S/c1-2-22-16(19)14(10-12-6-4-3-5-7-12)17-15(18)13-8-9-23(20,21)11-13/h3-7,13-14H,2,8-11H2,1H3,(H,17,18)
InChIKeyRTLDCZMGKKTNEO-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.71
Rot. Bonds6

About ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate

ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate (PubChem CID 47071341) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
PubChem CID47071341
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nameethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO5S/c1-2-22-16(19)14(10-12-6-4-3-5-7-12)17-15(18)13-8-9-23(20,21)11-13/h3-7,13-14H,2,8-11H2,1H3,(H,17,18)
InChIKeyRTLDCZMGKKTNEO-UHFFFAOYSA-N
XLogP0.71
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate 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

ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
CID 94645730
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039331
(3R)-N-benzhydryl-1,1-dioxothiolane-3-carboxamide
CID 26691772
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829698
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55316561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate (CID 47071341) is ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is RTLDCZMGKKTNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-2-22-16(19)14(10-12-6-4-3-5-7-12)17-15(18)13-8-9-23(20,21)11-13/h3-7,13-14H,2,8-11H2,1H3,(H,17,18).
What are the key properties of ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate?
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 339.41 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 47071341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).