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

C10H13N3O5 — CID 43355101

IUPAC4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O5/c14-7-3-5-13(10(18)12-7)6-8(15)11-4-1-2-9(16)17/h3,5H,1-2,4,6H2,(H,11,15)(H,16,17)(H,12,14,18)
InChIKeyJODMSISQJZSYEA-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.48
Rot. Bonds6

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

4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 43355101) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID43355101
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O5/c14-7-3-5-13(10(18)12-7)6-8(15)11-4-1-2-9(16)17/h3,5H,1-2,4,6H2,(H,11,15)(H,16,17)(H,12,14,18)
InChIKeyJODMSISQJZSYEA-UHFFFAOYSA-N
XLogP-1.48
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(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

Related Compounds

4-(2,4-Dioxo-3,4-dihydropyrimidin-1(2h)-yl)butanoic acid
CID 252390
2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetic acid
CID 16037827
4-[3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]butanoic acid
CID 10957060
(S)-1-(2-amino-2-carboxyethyl)-3-(3-carboxypropyl)pyrimidine-2,4-dione
CID 11140656
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil
CID 129656
1-(3'-Amino-3'-carboxypropyl)uracil
CID 129661
3-(Amino-3-carboxypropyl)uracil
CID 21924808
gamma-(n1-Uracilyl)-alpha-aminobutyric acid
CID 53462120
4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 58844107
4-[(3-Fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]butanoic acid
CID 88781739
4-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]butanoic acid
CID 1761612
4-{[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]amino}butanoate
CID 1761611

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 43355101) is 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is JODMSISQJZSYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c14-7-3-5-13(10(18)12-7)6-8(15)11-4-1-2-9(16)17/h3,5H,1-2,4,6H2,(H,11,15)(H,16,17)(H,12,14,18).
What are the key properties of 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 255.23 g/mol, XLogP of -1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43355101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).