methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate

C16H18N2O3 — CID 45357069

IUPACmethyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2cccc2)cc1)NC(C)=O
InChIInChI=1S/C16H18N2O3/c1-12(19)17-15(16(20)21-2)11-13-5-7-14(8-6-13)18-9-3-4-10-18/h3-10,15H,11H2,1-2H3,(H,17,19)/t15-/m0/s1
InChIKeyORNCFIFVMGDNIL-HNNXBMFYSA-N
MW286.33 g/mol
LogP1.70
Rot. Bonds5

About methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate

methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate (PubChem CID 45357069) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
PubChem CID45357069
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2cccc2)cc1)NC(C)=O
InChIInChI=1S/C16H18N2O3/c1-12(19)17-15(16(20)21-2)11-13-5-7-14(8-6-13)18-9-3-4-10-18/h3-10,15H,11H2,1-2H3,(H,17,19)/t15-/m0/s1
InChIKeyORNCFIFVMGDNIL-HNNXBMFYSA-N
XLogP1.70
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
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methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate
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N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
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ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
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methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
ethyl 2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 170884995
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate (CID 45357069) is methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-n2cccc2)cc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate?
The InChIKey is ORNCFIFVMGDNIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(19)17-15(16(20)21-2)11-13-5-7-14(8-6-13)18-9-3-4-10-18/h3-10,15H,11H2,1-2H3,(H,17,19)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate?
methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate has a molecular weight of 286.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate is sourced from PubChem (CID 45357069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).