(2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid

C11H15N3O5 — CID 54990723

IUPAC(2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-5-7(9(16)14-11(19)13-5)3-4-8(15)12-6(2)10(17)18/h6H,3-4H2,1-2H3,(H,12,15)(H,17,18)(H2,13,14,16,19)/t6-/m1/s1
InChIKeyCFPQAUVMJLERKQ-ZCFIWIBFSA-N
MW269.26 g/mol
LogP-1.11
Rot. Bonds5

About (2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid

(2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid (PubChem CID 54990723) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
PubChem CID54990723
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name(2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-5-7(9(16)14-11(19)13-5)3-4-8(15)12-6(2)10(17)18/h6H,3-4H2,1-2H3,(H,12,15)(H,17,18)(H2,13,14,16,19)/t6-/m1/s1
InChIKeyCFPQAUVMJLERKQ-ZCFIWIBFSA-N
XLogP-1.11
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid (CID 54990723) is (2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid?
The InChIKey is CFPQAUVMJLERKQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-5-7(9(16)14-11(19)13-5)3-4-8(15)12-6(2)10(17)18/h6H,3-4H2,1-2H3,(H,12,15)(H,17,18)(H2,13,14,16,19)/t6-/m1/s1.
What are the key properties of (2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid?
(2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 54990723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).