2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid

C15H24N2O4 — CID 122128008

IUPAC2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCOC(=O)c1cc(CNCC(CC(C)C)C(=O)O)cn1C
InChIInChI=1S/C15H24N2O4/c1-10(2)5-12(14(18)19)8-16-7-11-6-13(15(20)21-4)17(3)9-11/h6,9-10,12,16H,5,7-8H2,1-4H3,(H,18,19)
InChIKeyROOXPABJHJTHHG-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.65
Rot. Bonds8

About 2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid

2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122128008) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122128008
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCOC(=O)c1cc(CNCC(CC(C)C)C(=O)O)cn1C
InChIInChI=1S/C15H24N2O4/c1-10(2)5-12(14(18)19)8-16-7-11-6-13(15(20)21-4)17(3)9-11/h6,9-10,12,16H,5,7-8H2,1-4H3,(H,18,19)
InChIKeyROOXPABJHJTHHG-UHFFFAOYSA-N
XLogP1.65
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127844
2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid
CID 83670551
2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122127958
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128001
2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122128147
methyl 4-(2-aminobutyl)-1-methylpyrrole-2-carboxylate
CID 170888773
2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127736
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122128133
methyl 4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carboxylate
CID 58357323

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122128008) is 2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid is COC(=O)c1cc(CNCC(CC(C)C)C(=O)O)cn1C.
What is the InChIKey of 2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is ROOXPABJHJTHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-10(2)5-12(14(18)19)8-16-7-11-6-13(15(20)21-4)17(3)9-11/h6,9-10,12,16H,5,7-8H2,1-4H3,(H,18,19).
What are the key properties of 2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122128008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).