(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C14H16N4O3 — CID 62829195

IUPAC(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c(C)n1
InChIInChI=1S/C14H16N4O3/c1-8-3-4-11(9(2)17-8)13(19)18-12(14(20)21)5-10-6-15-7-16-10/h3-4,6-7,12H,5H2,1-2H3,(H,15,16)(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyKNYRYGPSIYLLJG-LBPRGKRZSA-N
MW288.31 g/mol
LogP0.85
Rot. Bonds5

About (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 62829195) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID62829195
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c(C)n1
InChIInChI=1S/C14H16N4O3/c1-8-3-4-11(9(2)17-8)13(19)18-12(14(20)21)5-10-6-15-7-16-10/h3-4,6-7,12H,5H2,1-2H3,(H,15,16)(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyKNYRYGPSIYLLJG-LBPRGKRZSA-N
XLogP0.85
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
3-(1H-imidazol-5-yl)-2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 104772661
(2R)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 104894236
3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154
3-(1H-imidazol-5-yl)-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]propanoic acid
CID 16774910
3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
CID 79803400
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 63049630
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43100089
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 62829195) is (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is Cc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c(C)n1.
What is the InChIKey of (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is KNYRYGPSIYLLJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-3-4-11(9(2)17-8)13(19)18-12(14(20)21)5-10-6-15-7-16-10/h3-4,6-7,12H,5H2,1-2H3,(H,15,16)(H,18,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 62829195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).