2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid

C12H17N3O3 — CID 113277585

IUPAC2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid
SMILESCC(CCN)C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H17N3O3/c1-8(2-4-13)11(16)15-7-10-6-9(12(17)18)3-5-14-10/h3,5-6,8H,2,4,7,13H2,1H3,(H,15,16)(H,17,18)
InChIKeyMFPGZHDDLZNPII-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.38
Rot. Bonds6

About 2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid

2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid (PubChem CID 113277585) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid
PubChem CID113277585
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid
SMILESCC(CCN)C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H17N3O3/c1-8(2-4-13)11(16)15-7-10-6-9(12(17)18)3-5-14-10/h3,5-6,8H,2,4,7,13H2,1H3,(H,15,16)(H,17,18)
InChIKeyMFPGZHDDLZNPII-UHFFFAOYSA-N
XLogP0.38
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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

2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324704
2-[[[(2S)-2-aminohexanoyl]amino]methyl]pyridine-4-carboxylic acid
CID 107146210
2-[[(2-amino-3-methoxypropanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277599
2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277665
2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277661
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113466776
2-[(pentan-2-ylamino)methyl]pyridine-4-carboxylic acid
CID 107886544
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277490
2-[(furan-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325057
2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277666

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid (CID 113277585) is 2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid is CC(CCN)C(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is MFPGZHDDLZNPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2-4-13)11(16)15-7-10-6-9(12(17)18)3-5-14-10/h3,5-6,8H,2,4,7,13H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid?
2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 113277585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).