(2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid

C16H21N3O2 — CID 44586307

IUPAC(2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid
SMILESN[C@@H](CCCCCc1cncn1-c1ccccc1)C(=O)O
InChIInChI=1S/C16H21N3O2/c17-15(16(20)21)10-6-2-5-9-14-11-18-12-19(14)13-7-3-1-4-8-13/h1,3-4,7-8,11-12,15H,2,5-6,9-10,17H2,(H,20,21)/t15-/m0/s1
InChIKeyGSMRKALFUGBXQA-HNNXBMFYSA-N
MW287.36 g/mol
LogP2.39
Rot. Bonds8

About (2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid

(2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid (PubChem CID 44586307) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid
PubChem CID44586307
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid
SMILESN[C@@H](CCCCCc1cncn1-c1ccccc1)C(=O)O
InChIInChI=1S/C16H21N3O2/c17-15(16(20)21)10-6-2-5-9-14-11-18-12-19(14)13-7-3-1-4-8-13/h1,3-4,7-8,11-12,15H,2,5-6,9-10,17H2,(H,20,21)/t15-/m0/s1
InChIKeyGSMRKALFUGBXQA-HNNXBMFYSA-N
XLogP2.39
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.39
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-7-(3-phenylimidazol-4-yl)heptanoic acid?
The IUPAC name of (2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid (CID 44586307) is (2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid.
What is the SMILES notation for (2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid?
The canonical SMILES for (2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid is N[C@@H](CCCCCc1cncn1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid?
The InChIKey is GSMRKALFUGBXQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-15(16(20)21)10-6-2-5-9-14-11-18-12-19(14)13-7-3-1-4-8-13/h1,3-4,7-8,11-12,15H,2,5-6,9-10,17H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid?
(2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-7-(3-phenylimidazol-4-yl)heptanoic acid is sourced from PubChem (CID 44586307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).