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

C7H8ClN3O4 — CID 130492094

IUPAC3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESNCC(C(=O)O)n1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C7H8ClN3O4/c8-3-2-11(4(1-9)6(13)14)7(15)10-5(3)12/h2,4H,1,9H2,(H,13,14)(H,10,12,15)
InChIKeyFVGWVFVULNXMTB-UHFFFAOYSA-N
MW233.61 g/mol
LogP-1.23
Rot. Bonds3

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

3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 130492094) has the molecular formula C7H8ClN3O4 and a molecular weight of 233.61 g/mol. Its IUPAC name is 3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID130492094
Molecular FormulaC7H8ClN3O4
Molecular Weight233.61 g/mol
Exact Mass233.02
IUPAC Name3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESNCC(C(=O)O)n1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C7H8ClN3O4/c8-3-2-11(4(1-9)6(13)14)7(15)10-5(3)12/h2,4H,1,9H2,(H,13,14)(H,10,12,15)
InChIKeyFVGWVFVULNXMTB-UHFFFAOYSA-N
XLogP-1.23
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.61
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 130492094) is 3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid is NCC(C(=O)O)n1cc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of 3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is FVGWVFVULNXMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O4/c8-3-2-11(4(1-9)6(13)14)7(15)10-5(3)12/h2,4H,1,9H2,(H,13,14)(H,10,12,15).
What are the key properties of 3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid?
3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 233.61 g/mol, XLogP of -1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 130492094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).