2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid

C15H19N3O4 — CID 139239131

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CC#Cc1cncnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19N3O4/c1-11(13(19)20)18(14(21)22-15(2,3)4)7-5-6-12-8-16-10-17-9-12/h8-11H,7H2,1-4H3,(H,19,20)
InChIKeySPTGVWHZILRKKG-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.54
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid (PubChem CID 139239131) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid
PubChem CID139239131
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CC#Cc1cncnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19N3O4/c1-11(13(19)20)18(14(21)22-15(2,3)4)7-5-6-12-8-16-10-17-9-12/h8-11H,7H2,1-4H3,(H,19,20)
InChIKeySPTGVWHZILRKKG-UHFFFAOYSA-N
XLogP1.54
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid (CID 139239131) is 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid is CC(C(=O)O)N(CC#Cc1cncnc1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid?
The InChIKey is SPTGVWHZILRKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-11(13(19)20)18(14(21)22-15(2,3)4)7-5-6-12-8-16-10-17-9-12/h8-11H,7H2,1-4H3,(H,19,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid has a molecular weight of 305.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyrimidin-5-ylprop-2-ynyl)amino]propanoic acid is sourced from PubChem (CID 139239131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).