(2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid

C11H13N3O2 — CID 118492450

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid
SMILESCC(c1cnc[nH]1)[C@@H](C(=O)O)n1cccc1
InChIInChI=1S/C11H13N3O2/c1-8(9-6-12-7-13-9)10(11(15)16)14-4-2-3-5-14/h2-8,10H,1H3,(H,12,13)(H,15,16)/t8?,10-/m0/s1
InChIKeyAXFVNKWHYHWTMI-HTLJXXAVSA-N
MW219.24 g/mol
LogP1.64
Rot. Bonds4

About (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid (PubChem CID 118492450) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid
PubChem CID118492450
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid
SMILESCC(c1cnc[nH]1)[C@@H](C(=O)O)n1cccc1
InChIInChI=1S/C11H13N3O2/c1-8(9-6-12-7-13-9)10(11(15)16)14-4-2-3-5-14/h2-8,10H,1H3,(H,12,13)(H,15,16)/t8?,10-/m0/s1
InChIKeyAXFVNKWHYHWTMI-HTLJXXAVSA-N
XLogP1.64
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
(2S,3R)-3-(1H-imidazol-5-yl)butan-2-amine
CID 10447569
(2S)-3-methyl-2-pyrrol-1-ylbutanoic acid
CID 42282051
(2S,3S)-3-(1H-imidazol-5-yl)butan-2-amine;dihydrobromide
CID 45262234
(2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
CID 69387162
2-(1H-imidazol-5-yl)-2-(methylamino)acetic acid
CID 20699086
methyl 2-amino-2-(1H-imidazol-5-yl)acetate
CID 20624250
2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
CID 174776240
carbon dioxide;1-(1H-imidazol-5-yl)ethanamine
CID 176541381
2-(3-aminopropanoylamino)-2-(1H-imidazol-5-yl)acetic acid
CID 10176709
3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid
CID 154036671
ethane;5-(1-phenylethyl)-1H-imidazole
CID 123176556

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid (CID 118492450) is (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid is CC(c1cnc[nH]1)[C@@H](C(=O)O)n1cccc1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid?
The InChIKey is AXFVNKWHYHWTMI-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8(9-6-12-7-13-9)10(11(15)16)14-4-2-3-5-14/h2-8,10H,1H3,(H,12,13)(H,15,16)/t8?,10-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 118492450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).