2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid

C13H18N2O5 — CID 81077571

IUPAC2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)c1cc(C(C)=O)c[nH]1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8(16)9-6-11(14-7-9)12(17)15-10(13(18)19)4-3-5-20-2/h6-7,10,14H,3-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyRTUICVXPSKXWAP-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.83
Rot. Bonds8

About 2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid

2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid (PubChem CID 81077571) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid
PubChem CID81077571
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)c1cc(C(C)=O)c[nH]1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8(16)9-6-11(14-7-9)12(17)15-10(13(18)19)4-3-5-20-2/h6-7,10,14H,3-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyRTUICVXPSKXWAP-UHFFFAOYSA-N
XLogP0.83
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(1H-pyrazole-4-carbonylamino)pentanoic acid
CID 81076977
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62480168
2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076564
(2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 61132584
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894267
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353042
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
2-[(3,4-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077142
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
(2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695275
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
5-methoxy-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 81085643

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid (CID 81077571) is 2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid is COCCCC(NC(=O)c1cc(C(C)=O)c[nH]1)C(=O)O.
What is the InChIKey of 2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid?
The InChIKey is RTUICVXPSKXWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(16)9-6-11(14-7-9)12(17)15-10(13(18)19)4-3-5-20-2/h6-7,10,14H,3-5H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid?
2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid is sourced from PubChem (CID 81077571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).