(2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid

C13H16N4O3 — CID 119359358

IUPAC(2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid
SMILESCc1nnc2ccc(C(=O)N[C@H](C(=O)O)C(C)C)cn12
InChIInChI=1S/C13H16N4O3/c1-7(2)11(13(19)20)14-12(18)9-4-5-10-16-15-8(3)17(10)6-9/h4-7,11H,1-3H3,(H,14,18)(H,19,20)/t11-/m0/s1
InChIKeyKALKIPCVFNKMGK-NSHDSACASA-N
MW276.30 g/mol
LogP0.88
Rot. Bonds4

About (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid (PubChem CID 119359358) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid
PubChem CID119359358
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid
SMILESCc1nnc2ccc(C(=O)N[C@H](C(=O)O)C(C)C)cn12
InChIInChI=1S/C13H16N4O3/c1-7(2)11(13(19)20)14-12(18)9-4-5-10-16-15-8(3)17(10)6-9/h4-7,11H,1-3H3,(H,14,18)(H,19,20)/t11-/m0/s1
InChIKeyKALKIPCVFNKMGK-NSHDSACASA-N
XLogP0.88
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

3-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 47090674
N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 109387957
3-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 51103013
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
(2R)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]butanoic acid
CID 30066832
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
N-(3,5-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50784686
(2S)-3-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 28742450
1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidine-4-carboxylic acid
CID 84614360

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid (CID 119359358) is (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid is Cc1nnc2ccc(C(=O)N[C@H](C(=O)O)C(C)C)cn12.
What is the InChIKey of (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid?
The InChIKey is KALKIPCVFNKMGK-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N4O3/c1-7(2)11(13(19)20)14-12(18)9-4-5-10-16-15-8(3)17(10)6-9/h4-7,11H,1-3H3,(H,14,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid has a molecular weight of 276.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119359358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).