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

C9H11N3O5 — CID 56774518

IUPAC(2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H11N3O5/c1-5(13)10-6(8(15)16)4-12-3-2-7(14)11-9(12)17/h2-3,6H,4H2,1H3,(H,10,13)(H,15,16)(H,11,14,17)/t6-/m0/s1
InChIKeyQETGQWYJVWLUHM-LURJTMIESA-N
MW241.20 g/mol
LogP-1.87
Rot. Bonds4

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

(2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774518) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774518
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name(2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H11N3O5/c1-5(13)10-6(8(15)16)4-12-3-2-7(14)11-9(12)17/h2-3,6H,4H2,1H3,(H,10,13)(H,15,16)(H,11,14,17)/t6-/m0/s1
InChIKeyQETGQWYJVWLUHM-LURJTMIESA-N
XLogP-1.87
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11095939
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774518) is (2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is CC(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is QETGQWYJVWLUHM-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N3O5/c1-5(13)10-6(8(15)16)4-12-3-2-7(14)11-9(12)17/h2-3,6H,4H2,1H3,(H,10,13)(H,15,16)(H,11,14,17)/t6-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 241.20 g/mol, XLogP of -1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).