5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid

C12H17N3O3 — CID 81098482

IUPAC5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)[C@@H](N)C(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C12H17N3O3/c1-7(2)10(13)11(16)15-6-8-3-4-9(12(17)18)14-5-8/h3-5,7,10H,6,13H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyYVNUIWXSYGHQQG-SNVBAGLBSA-N
MW251.29 g/mol
LogP0.38
Rot. Bonds5

About 5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid

5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 81098482) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID81098482
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)[C@@H](N)C(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C12H17N3O3/c1-7(2)10(13)11(16)15-6-8-3-4-9(12(17)18)14-5-8/h3-5,7,10H,6,13H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyYVNUIWXSYGHQQG-SNVBAGLBSA-N
XLogP0.38
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[(2R)-2-aminopropanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81100486
5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]pyridine-2-carboxylic acid
CID 112555795
(2S)-2-amino-N-[(6-bromo-3-pyridinyl)methyl]-3-methylbutanamide
CID 66568601
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550
5-[(3-aminobutanoylamino)methyl]pyridine-2-carboxylic acid
CID 81100485
5-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]pyridine-2-carboxylic acid
CID 81089954
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
5-[[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81095512
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
5-[[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81090541
(2R)-2-amino-3-methyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 79012897

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid (CID 81098482) is 5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid is CC(C)[C@@H](N)C(=O)NCc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is YVNUIWXSYGHQQG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)10(13)11(16)15-6-8-3-4-9(12(17)18)14-5-8/h3-5,7,10H,6,13H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of 5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid?
5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81098482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).