2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid

C7H8BrN3O4 — CID 3496893

IUPAC2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESNC(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)
InChIKeyAEKIJKSVXKWGRJ-UHFFFAOYSA-N
MW278.06 g/mol
LogP-1.29
Rot. Bonds3

About 2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid

2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 3496893) has the molecular formula C7H8BrN3O4 and a molecular weight of 278.06 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID3496893
Molecular FormulaC7H8BrN3O4
Molecular Weight278.06 g/mol
Exact Mass276.97
IUPAC Name2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESNC(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)
InChIKeyAEKIJKSVXKWGRJ-UHFFFAOYSA-N
XLogP-1.29
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.06
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 3496893) is 2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid is NC(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is AEKIJKSVXKWGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15).
What are the key properties of 2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid?
2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 278.06 g/mol, XLogP of -1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 3496893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).