(2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid

C9H11N3O6 — CID 11054302

IUPAC(2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
SMILESN[C@@H](Cn1ccc(=O)n(CC(=O)O)c1=O)C(=O)O
InChIInChI=1S/C9H11N3O6/c10-5(8(16)17)3-11-2-1-6(13)12(9(11)18)4-7(14)15/h1-2,5H,3-4,10H2,(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeyRZATURTZNFWBEY-YFKPBYRVSA-N
MW257.20 g/mol
LogP-2.49
Rot. Bonds5

About (2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid

(2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid (PubChem CID 11054302) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
PubChem CID11054302
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name(2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
SMILESN[C@@H](Cn1ccc(=O)n(CC(=O)O)c1=O)C(=O)O
InChIInChI=1S/C9H11N3O6/c10-5(8(16)17)3-11-2-1-6(13)12(9(11)18)4-7(14)15/h1-2,5H,3-4,10H2,(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeyRZATURTZNFWBEY-YFKPBYRVSA-N
XLogP-2.49
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-2.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid (CID 11054302) is (2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid is N[C@@H](Cn1ccc(=O)n(CC(=O)O)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
The InChIKey is RZATURTZNFWBEY-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11N3O6/c10-5(8(16)17)3-11-2-1-6(13)12(9(11)18)4-7(14)15/h1-2,5H,3-4,10H2,(H,14,15)(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
(2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid has a molecular weight of 257.20 g/mol, XLogP of -2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 11054302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).