5-(1H-pyrrol-3-ylamino)pentanoic acid

C9H14N2O2 — CID 115218878

IUPAC5-(1H-pyrrol-3-ylamino)pentanoic acid
SMILESO=C(O)CCCCNc1cc[nH]c1
InChIInChI=1S/C9H14N2O2/c12-9(13)3-1-2-5-11-8-4-6-10-7-8/h4,6-7,10-11H,1-3,5H2,(H,12,13)
InChIKeyOLBTZWAXPNEYSE-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.68
Rot. Bonds6

About 5-(1H-pyrrol-3-ylamino)pentanoic acid

5-(1H-pyrrol-3-ylamino)pentanoic acid (PubChem CID 115218878) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-(1H-pyrrol-3-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-(1H-pyrrol-3-ylamino)pentanoic acid
PubChem CID115218878
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name5-(1H-pyrrol-3-ylamino)pentanoic acid
SMILESO=C(O)CCCCNc1cc[nH]c1
InChIInChI=1S/C9H14N2O2/c12-9(13)3-1-2-5-11-8-4-6-10-7-8/h4,6-7,10-11H,1-3,5H2,(H,12,13)
InChIKeyOLBTZWAXPNEYSE-UHFFFAOYSA-N
XLogP1.68
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-anilinopentanoic acid
CID 28972030
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140
5-(pyridin-3-ylamino)pentanoic acid
CID 102421086
3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid
CID 115163232
5-(naphthalen-2-ylamino)pentanoic acid
CID 28972022
5-(4-nitroanilino)pentanoic acid
CID 28972234
6-(4-nitroanilino)hexanoic acid
CID 15992782
5-[4-(cyanomethyl)anilino]pentanoic acid
CID 103248140
6-(naphthalen-2-ylamino)hexanoic acid
CID 14979105
4-[4-anilinobutyl(methyl)amino]butanoic acid
CID 141217788
5-[(1-methylpyrazol-4-yl)amino]pentanoic acid
CID 79778286
5-[4-(diethylamino)anilino]pentanoic acid
CID 63180274

Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrrol-3-ylamino)pentanoic acid?
The IUPAC name of 5-(1H-pyrrol-3-ylamino)pentanoic acid (CID 115218878) is 5-(1H-pyrrol-3-ylamino)pentanoic acid.
What is the SMILES notation for 5-(1H-pyrrol-3-ylamino)pentanoic acid?
The canonical SMILES for 5-(1H-pyrrol-3-ylamino)pentanoic acid is O=C(O)CCCCNc1cc[nH]c1.
What is the InChIKey of 5-(1H-pyrrol-3-ylamino)pentanoic acid?
The InChIKey is OLBTZWAXPNEYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c12-9(13)3-1-2-5-11-8-4-6-10-7-8/h4,6-7,10-11H,1-3,5H2,(H,12,13).
What are the key properties of 5-(1H-pyrrol-3-ylamino)pentanoic acid?
5-(1H-pyrrol-3-ylamino)pentanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrrol-3-ylamino)pentanoic acid is sourced from PubChem (CID 115218878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).