2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

C14H13N3O5 — CID 162789611

IUPAC2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(NC(Cn1ccc(=O)[nH]c1=O)C(=O)O)c1ccccc1
InChIInChI=1S/C14H13N3O5/c18-11-6-7-17(14(22)16-11)8-10(13(20)21)15-12(19)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,19)(H,20,21)(H,16,18,22)
InChIKeyJPXKKBFQAFUYBH-UHFFFAOYSA-N
MW303.27 g/mol
LogP-0.58
Rot. Bonds5

About 2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid

2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 162789611) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID162789611
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(NC(Cn1ccc(=O)[nH]c1=O)C(=O)O)c1ccccc1
InChIInChI=1S/C14H13N3O5/c18-11-6-7-17(14(22)16-11)8-10(13(20)21)15-12(19)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,19)(H,20,21)(H,16,18,22)
InChIKeyJPXKKBFQAFUYBH-UHFFFAOYSA-N
XLogP-0.58
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,4-dioxopyrimidin-1-yl)ethyl]benzamide
CID 130431983
N-[1-(2,4-dioxopyrimidin-1-yl)-2-oxo-2-phenylethyl]benzamide
CID 648586
methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate
CID 138990872
1-(2,2-dihydroxyethyl)pyrimidine-2,4-dione
CID 131057862
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170165
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-hydroxypropanoate
CID 7297618
2-benzamido-4-oxobutanoic acid
CID 19361902
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (CID 162789611) is 2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is O=C(NC(Cn1ccc(=O)[nH]c1=O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is JPXKKBFQAFUYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c18-11-6-7-17(14(22)16-11)8-10(13(20)21)15-12(19)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,19)(H,20,21)(H,16,18,22).
What are the key properties of 2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 303.27 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 162789611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).