2-amino-6-imidazol-1-ylhexanoic acid

C9H15N3O2 — CID 22401135

IUPAC2-amino-6-imidazol-1-ylhexanoic acid
SMILESNC(CCCCn1ccnc1)C(=O)O
InChIInChI=1S/C9H15N3O2/c10-8(9(13)14)3-1-2-5-12-6-4-11-7-12/h4,6-8H,1-3,5,10H2,(H,13,14)
InChIKeyGXIWEWRVJQAYOM-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.47
Rot. Bonds6

About 2-amino-6-imidazol-1-ylhexanoic acid

2-amino-6-imidazol-1-ylhexanoic acid (PubChem CID 22401135) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-amino-6-imidazol-1-ylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-imidazol-1-ylhexanoic acid
PubChem CID22401135
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-amino-6-imidazol-1-ylhexanoic acid
SMILESNC(CCCCn1ccnc1)C(=O)O
InChIInChI=1S/C9H15N3O2/c10-8(9(13)14)3-1-2-5-12-6-4-11-7-12/h4,6-8H,1-3,5,10H2,(H,13,14)
InChIKeyGXIWEWRVJQAYOM-UHFFFAOYSA-N
XLogP0.47
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.47
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-imidazol-1-ylhexanoic acid?
The IUPAC name of 2-amino-6-imidazol-1-ylhexanoic acid (CID 22401135) is 2-amino-6-imidazol-1-ylhexanoic acid.
What is the SMILES notation for 2-amino-6-imidazol-1-ylhexanoic acid?
The canonical SMILES for 2-amino-6-imidazol-1-ylhexanoic acid is NC(CCCCn1ccnc1)C(=O)O.
What is the InChIKey of 2-amino-6-imidazol-1-ylhexanoic acid?
The InChIKey is GXIWEWRVJQAYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c10-8(9(13)14)3-1-2-5-12-6-4-11-7-12/h4,6-8H,1-3,5,10H2,(H,13,14).
What are the key properties of 2-amino-6-imidazol-1-ylhexanoic acid?
2-amino-6-imidazol-1-ylhexanoic acid has a molecular weight of 197.24 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-imidazol-1-ylhexanoic acid is sourced from PubChem (CID 22401135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).