3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid

C12H19N3O2 — CID 65058475

IUPAC3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1ccncn1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)15(7-5-11(16)17)8-10-4-6-13-9-14-10/h4,6,9H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyUSBYNTMFEMNMLM-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.55
Rot. Bonds5

About 3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid

3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid (PubChem CID 65058475) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid
PubChem CID65058475
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1ccncn1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)15(7-5-11(16)17)8-10-4-6-13-9-14-10/h4,6,9H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyUSBYNTMFEMNMLM-UHFFFAOYSA-N
XLogP1.55
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
CID 60833994
3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid
CID 64784799
2-[2-methoxyethyl(pyrimidin-4-ylmethyl)amino]acetic acid
CID 65067306
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
4,4-dimethyl-1-pyrimidin-4-ylpentan-3-one
CID 158821572
4-(pyrimidin-4-ylmethylamino)butanoic acid
CID 62747116
3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid
CID 65058574
3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid
CID 54925812
3-[tert-butyl-[(3-ethyl-1-methylpyrazol-4-yl)methyl]amino]propanoic acid
CID 112671401
5-oxo-5-(2-pyrimidin-4-ylethylamino)pentanoic acid
CID 123386386
4-(pyrimidin-4-ylmethylamino)benzoic acid
CID 55210671
3-[carbamoyl(pyrimidin-4-yl)amino]propanoic acid
CID 96614711

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid (CID 65058475) is 3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)Cc1ccncn1.
What is the InChIKey of 3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid?
The InChIKey is USBYNTMFEMNMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)15(7-5-11(16)17)8-10-4-6-13-9-14-10/h4,6,9H,5,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid?
3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 65058475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).