methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

C20H23NO5S — CID 7806587

IUPACmethyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](C)Sc2ccccc2)c1C
InChIInChI=1S/C20H23NO5S/c1-11-16(20(24)25-5)12(2)21-17(11)18(22)13(3)26-19(23)14(4)27-15-9-7-6-8-10-15/h6-10,13-14,21H,1-5H3/t13-,14+/m1/s1
InChIKeyQSFVBBKHVLFOFC-KGLIPLIRSA-N
MW389.47 g/mol
LogP3.71
Rot. Bonds7

About methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 7806587) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID7806587
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](C)Sc2ccccc2)c1C
InChIInChI=1S/C20H23NO5S/c1-11-16(20(24)25-5)12(2)21-17(11)18(22)13(3)26-19(23)14(4)27-15-9-7-6-8-10-15/h6-10,13-14,21H,1-5H3/t13-,14+/m1/s1
InChIKeyQSFVBBKHVLFOFC-KGLIPLIRSA-N
XLogP3.71
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7821870
methyl 5-[(2R)-2-[(2S)-2-benzamidopropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7571973
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
methyl 2,4-dimethyl-5-[(2R)-2-(2-phenoxybenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7760836
ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40564817
methyl 5-[2-(1-benzofuran-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16503026
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 25377196
[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 7466148
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7132783

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 7806587) is methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](C)Sc2ccccc2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QSFVBBKHVLFOFC-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-11-16(20(24)25-5)12(2)21-17(11)18(22)13(3)26-19(23)14(4)27-15-9-7-6-8-10-15/h6-10,13-14,21H,1-5H3/t13-,14+/m1/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7806587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).