5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid

C14H22N2O4 — CID 114609134

IUPAC5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid
SMILESCOCCn1cccc1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H22N2O4/c1-11(14(18)19)5-3-7-15-13(17)12-6-4-8-16(12)9-10-20-2/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyYKTNWNBLOKXSHF-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.37
Rot. Bonds9

About 5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid

5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 114609134) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid
PubChem CID114609134
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid
SMILESCOCCn1cccc1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H22N2O4/c1-11(14(18)19)5-3-7-15-13(17)12-6-4-8-16(12)9-10-20-2/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyYKTNWNBLOKXSHF-UHFFFAOYSA-N
XLogP1.37
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
CID 104681684
3-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608589
1-(2-methoxyethyl)-N-pent-4-ynylpyrrole-2-carboxamide
CID 106223251
3-hydroxy-2-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608626
N-(3-amino-2-hydroxy-3-oxopropyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 114152525
N-(2,3-dihydroxy-2-methylpropyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 114609704
N-(3-ethyl-2-hydroxypentyl)-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 106287615
N-[1-(hydroxymethyl)cyclopropyl]-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 114609814
1-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 114608926
1-[1-(2-methoxyethyl)pyrrol-2-yl]ethanone
CID 45086402
N-[2-(1H-imidazol-5-yl)ethyl]-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 114609933
2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid
CID 79456778

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid (CID 114609134) is 5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid is COCCn1cccc1C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid?
The InChIKey is YKTNWNBLOKXSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-11(14(18)19)5-3-7-15-13(17)12-6-4-8-16(12)9-10-20-2/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid?
5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 114609134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).