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

C13H20N2O3 — CID 104681684

IUPAC5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
SMILESCCn1cccc1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-3-15-9-5-7-11(15)12(16)14-8-4-6-10(2)13(17)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyODLVOXUOIUWJMJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.74
Rot. Bonds7

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

5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 104681684) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
PubChem CID104681684
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
SMILESCCn1cccc1C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-3-15-9-5-7-11(15)12(16)14-8-4-6-10(2)13(17)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyODLVOXUOIUWJMJ-UHFFFAOYSA-N
XLogP1.74
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid
CID 114609134
3-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676590
2-[[(1-ethylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218709
N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106120552
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725
(2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964424
1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 114171220
(2S)-5-amino-2-[(1-ethylpyrrole-2-carbonyl)amino]-5-oxopentanoic acid
CID 61143350
5-[(2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 104681612
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790
2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 114248465
2-methyl-5-[3-(2-oxo-1-pyridinyl)propanoylamino]pentanoic acid
CID 104681861

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid (CID 104681684) is 5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid is CCn1cccc1C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is ODLVOXUOIUWJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-15-9-5-7-11(15)12(16)14-8-4-6-10(2)13(17)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid?
5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104681684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).