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

C9H11N3O6 — CID 43171667

IUPAC2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NC(CO)C(=O)O
InChIInChI=1S/C9H11N3O6/c13-4-5(8(16)17)10-7(15)3-12-2-1-6(14)11-9(12)18/h1-2,5,13H,3-4H2,(H,10,15)(H,16,17)(H,11,14,18)
InChIKeyRCOMUXFKHLZEQR-UHFFFAOYSA-N
MW257.20 g/mol
LogP-2.90
Rot. Bonds5

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

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 43171667) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid
PubChem CID43171667
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NC(CO)C(=O)O
InChIInChI=1S/C9H11N3O6/c13-4-5(8(16)17)10-7(15)3-12-2-1-6(14)11-9(12)18/h1-2,5,13H,3-4H2,(H,10,15)(H,16,17)(H,11,14,18)
InChIKeyRCOMUXFKHLZEQR-UHFFFAOYSA-N
XLogP-2.90
TPSA141.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-2.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2-hydroxyethyl)acetamide
CID 2064469
2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetic acid
CID 16037827
(S)-3-(2-amino-2-carboxyethyl)-1-carboxymethylpyrimidine-2,4-dione
CID 10988917
(2R)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
CID 11010618
(2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
CID 11054302
(S)-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)acetic acid
CID 44413656
(2S,3R)-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)-3-hydroxybutanoic acid
CID 44413658
(2S,3R)-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetamido)-3-hydroxybutanoic acid
CID 44413693
(2S)-2-(cyclobutylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774533
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 56774539
2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 70404008
2-[[(2S)-2-[[(2R)-2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 70404014

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid (CID 43171667) is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid is O=C(Cn1ccc(=O)[nH]c1=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is RCOMUXFKHLZEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O6/c13-4-5(8(16)17)10-7(15)3-12-2-1-6(14)11-9(12)18/h1-2,5,13H,3-4H2,(H,10,15)(H,16,17)(H,11,14,18).
What are the key properties of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 257.20 g/mol, XLogP of -2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 43171667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).