2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid

C14H13N7O2 — CID 175117133

IUPAC2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid
SMILESNC(Cc1cnc(-c2ccncn2)n1-c1ccncn1)C(=O)O
InChIInChI=1S/C14H13N7O2/c15-10(14(22)23)5-9-6-18-13(11-1-3-16-7-19-11)21(9)12-2-4-17-8-20-12/h1-4,6-8,10H,5,15H2,(H,22,23)
InChIKeyIFEKLQWNIKPQFD-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.07
Rot. Bonds5

About 2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid

2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid (PubChem CID 175117133) has the molecular formula C14H13N7O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid
PubChem CID175117133
Molecular FormulaC14H13N7O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Name2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid
SMILESNC(Cc1cnc(-c2ccncn2)n1-c1ccncn1)C(=O)O
InChIInChI=1S/C14H13N7O2/c15-10(14(22)23)5-9-6-18-13(11-1-3-16-7-19-11)21(9)12-2-4-17-8-20-12/h1-4,6-8,10H,5,15H2,(H,22,23)
InChIKeyIFEKLQWNIKPQFD-UHFFFAOYSA-N
XLogP0.07
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid (CID 175117133) is 2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid is NC(Cc1cnc(-c2ccncn2)n1-c1ccncn1)C(=O)O.
What is the InChIKey of 2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid?
The InChIKey is IFEKLQWNIKPQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2/c15-10(14(22)23)5-9-6-18-13(11-1-3-16-7-19-11)21(9)12-2-4-17-8-20-12/h1-4,6-8,10H,5,15H2,(H,22,23).
What are the key properties of 2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid?
2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid has a molecular weight of 311.31 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2,3-di(pyrimidin-4-yl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 175117133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).