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

C14H22N2O4 — CID 122127698

IUPAC2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCOC(=O)c1cc(CNCC(CC(C)C)C(=O)O)c[nH]1
InChIInChI=1S/C14H22N2O4/c1-9(2)4-11(13(17)18)8-15-6-10-5-12(16-7-10)14(19)20-3/h5,7,9,11,15-16H,4,6,8H2,1-3H3,(H,17,18)
InChIKeyPVACGKVFTUWLHL-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.64
Rot. Bonds8

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

2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122127698) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122127698
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCOC(=O)c1cc(CNCC(CC(C)C)C(=O)O)c[nH]1
InChIInChI=1S/C14H22N2O4/c1-9(2)4-11(13(17)18)8-15-6-10-5-12(16-7-10)14(19)20-3/h5,7,9,11,15-16H,4,6,8H2,1-3H3,(H,17,18)
InChIKeyPVACGKVFTUWLHL-UHFFFAOYSA-N
XLogP1.64
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127844
2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128008
methyl 4-[(butan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684726
methyl 4-[(cyclobutylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684747
methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684738
2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122127958
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
CID 54354997
4-methyl-2-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]pentanoic acid
CID 122073068
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127736
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid
CID 122128015

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122127698) is 2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid is COC(=O)c1cc(CNCC(CC(C)C)C(=O)O)c[nH]1.
What is the InChIKey of 2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is PVACGKVFTUWLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(2)4-11(13(17)18)8-15-6-10-5-12(16-7-10)14(19)20-3/h5,7,9,11,15-16H,4,6,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).