3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid

C17H20N2O4 — CID 122044353

IUPAC3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid
SMILESCOC(=O)c1cc(CNc2cccc(CCC(=O)O)c2)cn1C
InChIInChI=1S/C17H20N2O4/c1-19-11-13(9-15(19)17(22)23-2)10-18-14-5-3-4-12(8-14)6-7-16(20)21/h3-5,8-9,11,18H,6-7,10H2,1-2H3,(H,20,21)
InChIKeyAJNFAPAUSRVVSJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.44
Rot. Bonds7

About 3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid

3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid (PubChem CID 122044353) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid
PubChem CID122044353
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid
SMILESCOC(=O)c1cc(CNc2cccc(CCC(=O)O)c2)cn1C
InChIInChI=1S/C17H20N2O4/c1-19-11-13(9-15(19)17(22)23-2)10-18-14-5-3-4-12(8-14)6-7-16(20)21/h3-5,8-9,11,18H,6-7,10H2,1-2H3,(H,20,21)
InChIKeyAJNFAPAUSRVVSJ-UHFFFAOYSA-N
XLogP2.44
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044436
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044401
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044178
3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid
CID 122044428
3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044219
3-[3-[(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)methylamino]phenyl]propanoic acid
CID 122044284
3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044316
3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid
CID 122044243
3-[3-[(3-methyl-1,2-oxazol-4-yl)methylamino]phenyl]propanoic acid
CID 122044267
3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044373

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid (CID 122044353) is 3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid is COC(=O)c1cc(CNc2cccc(CCC(=O)O)c2)cn1C.
What is the InChIKey of 3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid?
The InChIKey is AJNFAPAUSRVVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-19-11-13(9-15(19)17(22)23-2)10-18-14-5-3-4-12(8-14)6-7-16(20)21/h3-5,8-9,11,18H,6-7,10H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid?
3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).