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

C16H21NO5S — CID 94645730

IUPACethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCS(=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)/t13-,14-/m1/s1
InChIKeyRTLDCZMGKKTNEO-ZIAGYGMSSA-N
MW339.41 g/mol
LogP0.71
Rot. Bonds6

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

ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 94645730) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID94645730
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nameethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCS(=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)/t13-,14-/m1/s1
InChIKeyRTLDCZMGKKTNEO-ZIAGYGMSSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate (CID 94645730) is ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is RTLDCZMGKKTNEO-ZIAGYGMSSA-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)/t13-,14-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate?
ethyl (2R)-2-[[(3S)-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 (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 94645730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).