methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate

C20H19NO6 — CID 23242659

IUPACmethyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cc2c(oc1=O)CCCC2=O)NC(=O)c1ccccc1
InChIInChI=1S/C20H19NO6/c1-26-20(25)15(21-18(23)12-6-3-2-4-7-12)11-13-10-14-16(22)8-5-9-17(14)27-19(13)24/h2-4,6-7,10,15H,5,8-9,11H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyVOCHIUCFAVOHCG-HNNXBMFYSA-N
MW369.37 g/mol
LogP1.67
Rot. Bonds5

About methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate

methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate (PubChem CID 23242659) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate
PubChem CID23242659
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Namemethyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cc2c(oc1=O)CCCC2=O)NC(=O)c1ccccc1
InChIInChI=1S/C20H19NO6/c1-26-20(25)15(21-18(23)12-6-3-2-4-7-12)11-13-10-14-16(22)8-5-9-17(14)27-19(13)24/h2-4,6-7,10,15H,5,8-9,11H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyVOCHIUCFAVOHCG-HNNXBMFYSA-N
XLogP1.67
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate (CID 23242659) is methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate is COC(=O)[C@H](Cc1cc2c(oc1=O)CCCC2=O)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate?
The InChIKey is VOCHIUCFAVOHCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-26-20(25)15(21-18(23)12-6-3-2-4-7-12)11-13-10-14-16(22)8-5-9-17(14)27-19(13)24/h2-4,6-7,10,15H,5,8-9,11H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate?
methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate has a molecular weight of 369.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-3-(2,5-dioxo-7,8-dihydro-6H-chromen-3-yl)propanoate is sourced from PubChem (CID 23242659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).