(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid

C12H15N3O2 — CID 819779

IUPAC(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(C)n1[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H15N3O2/c1-8-3-4-9(2)15(8)11(12(16)17)5-10-6-13-7-14-10/h3-4,6-7,11H,5H2,1-2H3,(H,13,14)(H,16,17)/t11-/m0/s1
InChIKeyGCJOIMVYIJUXHG-NSHDSACASA-N
MW233.27 g/mol
LogP1.70
Rot. Bonds4

About (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 819779) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID819779
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(C)n1[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H15N3O2/c1-8-3-4-9(2)15(8)11(12(16)17)5-10-6-13-7-14-10/h3-4,6-7,11H,5H2,1-2H3,(H,13,14)(H,16,17)/t11-/m0/s1
InChIKeyGCJOIMVYIJUXHG-NSHDSACASA-N
XLogP1.70
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid (CID 819779) is (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid is Cc1ccc(C)n1[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is GCJOIMVYIJUXHG-NSHDSACASA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-3-4-9(2)15(8)11(12(16)17)5-10-6-13-7-14-10/h3-4,6-7,11H,5H2,1-2H3,(H,13,14)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 819779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).