lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate

C13H14LiN3O2 — CID 86673019

IUPAClithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate
SMILESN[C@@H](CCc1ccccc1-c1cnc[nH]1)C(=O)[O-].[Li+]
InChIInChI=1S/C13H15N3O2.Li/c14-11(13(17)18)6-5-9-3-1-2-4-10(9)12-7-15-8-16-12;/h1-4,7-8,11H,5-6,14H2,(H,15,16)(H,17,18);/q;+1/p-1/t11-;/m0./s1
InChIKeyQNXAFGCXGYXDRZ-MERQFXBCSA-M
MW251.22 g/mol
LogP-2.91
Rot. Bonds5

About lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate

lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate (PubChem CID 86673019) has the molecular formula C13H14LiN3O2 and a molecular weight of 251.22 g/mol. Its IUPAC name is lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate.

Molecular Properties

Compound Namelithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate
PubChem CID86673019
Molecular FormulaC13H14LiN3O2
Molecular Weight251.22 g/mol
Exact Mass251.12
IUPAC Namelithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate
SMILESN[C@@H](CCc1ccccc1-c1cnc[nH]1)C(=O)[O-].[Li+]
InChIInChI=1S/C13H15N3O2.Li/c14-11(13(17)18)6-5-9-3-1-2-4-10(9)12-7-15-8-16-12;/h1-4,7-8,11H,5-6,14H2,(H,15,16)(H,17,18);/q;+1/p-1/t11-;/m0./s1
InChIKeyQNXAFGCXGYXDRZ-MERQFXBCSA-M
XLogP-2.91
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 5-2.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

lithium;(2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoic acid;hydride
CID 173053721
[2-(1H-imidazol-5-yl)phenyl]methanamine
CID 21023616
2-[2-(1H-imidazol-5-yl)phenyl]-N-iodo-N-methylethanamine
CID 147026086
bis[2-(1H-imidazol-5-yl)phenyl]methanone
CID 118549351
bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoate);manganese(2+)
CID 68767985
bis(2-amino-3-(1H-imidazol-5-yl)propanoate);manganese(2+)
CID 3047336
potassium (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 70188416
2-(1H-imidazol-5-yl)aniline
CID 14698017
(2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide
CID 104984531
2-(1H-imidazol-5-yl)aniline;dihydrochloride
CID 155973164
2-amino-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 43709091
2-[2-(1H-imidazol-5-yl)phenyl]propanoic acid
CID 115029533

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate?
The IUPAC name of lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate (CID 86673019) is lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate.
What is the SMILES notation for lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate?
The canonical SMILES for lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate is N[C@@H](CCc1ccccc1-c1cnc[nH]1)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate?
The InChIKey is QNXAFGCXGYXDRZ-MERQFXBCSA-M. The full InChI is InChI=1S/C13H15N3O2.Li/c14-11(13(17)18)6-5-9-3-1-2-4-10(9)12-7-15-8-16-12;/h1-4,7-8,11H,5-6,14H2,(H,15,16)(H,17,18);/q;+1/p-1/t11-;/m0./s1.
What are the key properties of lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate?
lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate has a molecular weight of 251.22 g/mol, XLogP of -2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoate is sourced from PubChem (CID 86673019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).