3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid

C18H22N2O4 — CID 122044284

IUPAC3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid
SMILESCCOC(=O)c1cc(CNc2cccc(CCC(=O)O)c2)[nH]c1C
InChIInChI=1S/C18H22N2O4/c1-3-24-18(23)16-10-15(20-12(16)2)11-19-14-6-4-5-13(9-14)7-8-17(21)22/h4-6,9-10,19-20H,3,7-8,11H2,1-2H3,(H,21,22)
InChIKeyZQMVCGMVKDBNTN-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.13
Rot. Bonds8

About 3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid

3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid (PubChem CID 122044284) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid
PubChem CID122044284
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid
SMILESCCOC(=O)c1cc(CNc2cccc(CCC(=O)O)c2)[nH]c1C
InChIInChI=1S/C18H22N2O4/c1-3-24-18(23)16-10-15(20-12(16)2)11-19-14-6-4-5-13(9-14)7-8-17(21)22/h4-6,9-10,19-20H,3,7-8,11H2,1-2H3,(H,21,22)
InChIKeyZQMVCGMVKDBNTN-UHFFFAOYSA-N
XLogP3.13
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid (CID 122044284) is 3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid is CCOC(=O)c1cc(CNc2cccc(CCC(=O)O)c2)[nH]c1C.
What is the InChIKey of 3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid?
The InChIKey is ZQMVCGMVKDBNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-24-18(23)16-10-15(20-12(16)2)11-19-14-6-4-5-13(9-14)7-8-17(21)22/h4-6,9-10,19-20H,3,7-8,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid?
3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid has a molecular weight of 330.38 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).