(2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid

C8H12N2O2 — CID 82413382

IUPAC(2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid
SMILESCc1ncn([C@@H](C)C(=O)O)c1C
InChIInChI=1S/C8H12N2O2/c1-5-6(2)10(4-9-5)7(3)8(11)12/h4,7H,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyGRWLDFJHGRKDRI-ZETCQYMHSA-N
MW168.20 g/mol
LogP1.15
Rot. Bonds2

About (2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid

(2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid (PubChem CID 82413382) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid
PubChem CID82413382
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid
SMILESCc1ncn([C@@H](C)C(=O)O)c1C
InChIInChI=1S/C8H12N2O2/c1-5-6(2)10(4-9-5)7(3)8(11)12/h4,7H,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyGRWLDFJHGRKDRI-ZETCQYMHSA-N
XLogP1.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4,5-dimethylimidazol-1-yl)propanoate
CID 62350544
2-(4,5-dimethylimidazol-1-yl)-N,N-dimethylpropanamide
CID 116621752
2-(4,5-dimethylimidazol-1-yl)-N'-hydroxypropanimidamide
CID 62352168
1-(3-chlorophenyl)-2-(4,5-dimethylimidazol-1-yl)propan-1-one
CID 62349880
4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64708137
(2R)-2-(4,5-dicyanoimidazol-1-yl)propanoic acid
CID 107427784
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
(2R)-2-(5,6-difluorobenzimidazol-1-yl)propanoic acid
CID 93312444
N-(5-amino-2-fluorophenyl)-2-(4,5-dimethylimidazol-1-yl)propanamide
CID 62349835
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 17024617
(2R)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 7017609
(2S)-2-(4-oxoquinazolin-3-yl)propanoic acid
CID 771110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid (CID 82413382) is (2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid is Cc1ncn([C@@H](C)C(=O)O)c1C.
What is the InChIKey of (2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid?
The InChIKey is GRWLDFJHGRKDRI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-6(2)10(4-9-5)7(3)8(11)12/h4,7H,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid?
(2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid has a molecular weight of 168.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5-dimethylimidazol-1-yl)propanoic acid is sourced from PubChem (CID 82413382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).