4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid

C12H17N3O5 — CID 43360101

IUPAC4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Cn1ccc(=O)n(C)c1=O
InChIInChI=1S/C12H17N3O5/c1-13(6-3-4-11(18)19)10(17)8-15-7-5-9(16)14(2)12(15)20/h5,7H,3-4,6,8H2,1-2H3,(H,18,19)
InChIKeyNWGRMYLFXSECRY-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.13
Rot. Bonds6

About 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid

4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 43360101) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID43360101
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Cn1ccc(=O)n(C)c1=O
InChIInChI=1S/C12H17N3O5/c1-13(6-3-4-11(18)19)10(17)8-15-7-5-9(16)14(2)12(15)20/h5,7H,3-4,6,8H2,1-2H3,(H,18,19)
InChIKeyNWGRMYLFXSECRY-UHFFFAOYSA-N
XLogP-1.13
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 43360101) is 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)Cn1ccc(=O)n(C)c1=O.
What is the InChIKey of 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is NWGRMYLFXSECRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-13(6-3-4-11(18)19)10(17)8-15-7-5-9(16)14(2)12(15)20/h5,7H,3-4,6,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43360101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).