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

C14H22N2O4 — CID 122127844

IUPAC2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(CNCC(CC(C)C)C(=O)O)[nH]1
InChIInChI=1S/C14H22N2O4/c1-9(2)6-10(13(17)18)7-15-8-11-4-5-12(16-11)14(19)20-3/h4-5,9-10,15-16H,6-8H2,1-3H3,(H,17,18)
InChIKeyCZTOVIXDGSYHRI-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.64
Rot. Bonds8

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

2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122127844) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122127844
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(CNCC(CC(C)C)C(=O)O)[nH]1
InChIInChI=1S/C14H22N2O4/c1-9(2)6-10(13(17)18)7-15-8-11-4-5-12(16-11)14(19)20-3/h4-5,9-10,15-16H,6-8H2,1-3H3,(H,17,18)
InChIKeyCZTOVIXDGSYHRI-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128008
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415713
methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 103460418
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415604
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366
methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 79416366
methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415869

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122127844) is 2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid is COC(=O)c1ccc(CNCC(CC(C)C)C(=O)O)[nH]1.
What is the InChIKey of 2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is CZTOVIXDGSYHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(2)6-10(13(17)18)7-15-8-11-4-5-12(16-11)14(19)20-3/h4-5,9-10,15-16H,6-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(5-methoxycarbonyl-1H-pyrrol-2-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-2-yl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).