2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid

C11H17N3O2 — CID 106488505

IUPAC2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid
SMILESCC(C)C(CN)(Cc1ncccn1)C(=O)O
InChIInChI=1S/C11H17N3O2/c1-8(2)11(7-12,10(15)16)6-9-13-4-3-5-14-9/h3-5,8H,6-7,12H2,1-2H3,(H,15,16)
InChIKeyQDZYDQSZGKAQJM-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.70
Rot. Bonds5

About 2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid

2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid (PubChem CID 106488505) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid
PubChem CID106488505
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid
SMILESCC(C)C(CN)(Cc1ncccn1)C(=O)O
InChIInChI=1S/C11H17N3O2/c1-8(2)11(7-12,10(15)16)6-9-13-4-3-5-14-9/h3-5,8H,6-7,12H2,1-2H3,(H,15,16)
InChIKeyQDZYDQSZGKAQJM-UHFFFAOYSA-N
XLogP0.70
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 2767267
3-(Pyrimidin-2-yl)propanoic acid
CID 5152885
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid hydrochloride
CID 67239180
2-(Pyrimidin-2-yl)propanoic acid
CID 17937042
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22721856
2-Methyl-3-(pyrimidin-2-YL)propanoic acid
CID 42614418
1-(Pyrimidin-2-yl)cyclopropane-1-carboxylic acid
CID 91663958
3,3-Difluoro-4-methyl-1-pyrimidin-2-ylpiperidine-4-carboxylic acid
CID 135382829
(3R)-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405523
3-Pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405577
(3S)-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 166025419
1-(5-Fluoropyrimidin-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 113901028

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid?
The IUPAC name of 2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid (CID 106488505) is 2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid is CC(C)C(CN)(Cc1ncccn1)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid?
The InChIKey is QDZYDQSZGKAQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8(2)11(7-12,10(15)16)6-9-13-4-3-5-14-9/h3-5,8H,6-7,12H2,1-2H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid?
2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid has a molecular weight of 223.28 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid is sourced from PubChem (CID 106488505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).