(2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid

C15H19N3O2 — CID 44586306

IUPAC(2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid
SMILESN[C@@H](CCCCc1cncn1-c1ccccc1)C(=O)O
InChIInChI=1S/C15H19N3O2/c16-14(15(19)20)9-5-4-8-13-10-17-11-18(13)12-6-2-1-3-7-12/h1-3,6-7,10-11,14H,4-5,8-9,16H2,(H,19,20)/t14-/m0/s1
InChIKeyIZWJIYSVAJFENS-AWEZNQCLSA-N
MW273.34 g/mol
LogP2.00
Rot. Bonds7

About (2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid

(2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid (PubChem CID 44586306) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid
PubChem CID44586306
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid
SMILESN[C@@H](CCCCc1cncn1-c1ccccc1)C(=O)O
InChIInChI=1S/C15H19N3O2/c16-14(15(19)20)9-5-4-8-13-10-17-11-18(13)12-6-2-1-3-7-12/h1-3,6-7,10-11,14H,4-5,8-9,16H2,(H,19,20)/t14-/m0/s1
InChIKeyIZWJIYSVAJFENS-AWEZNQCLSA-N
XLogP2.00
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.00
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 (2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid (CID 44586306) is (2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid is N[C@@H](CCCCc1cncn1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid?
The InChIKey is IZWJIYSVAJFENS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-14(15(19)20)9-5-4-8-13-10-17-11-18(13)12-6-2-1-3-7-12/h1-3,6-7,10-11,14H,4-5,8-9,16H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid?
(2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(3-phenylimidazol-4-yl)hexanoic acid is sourced from PubChem (CID 44586306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).