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

C12H17N3O5 — CID 62627817

IUPAC2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-6-8(10(17)14-12(20)13-6)4-5-9(16)15(3)7(2)11(18)19/h7H,4-5H2,1-3H3,(H,18,19)(H2,13,14,17,20)
InChIKeyPOYGLVCEHDYTAQ-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.76
Rot. Bonds5

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

2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid (PubChem CID 62627817) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid
PubChem CID62627817
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-6-8(10(17)14-12(20)13-6)4-5-9(16)15(3)7(2)11(18)19/h7H,4-5H2,1-3H3,(H,18,19)(H2,13,14,17,20)
InChIKeyPOYGLVCEHDYTAQ-UHFFFAOYSA-N
XLogP-0.76
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid (CID 62627817) is 2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid?
The InChIKey is POYGLVCEHDYTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6-8(10(17)14-12(20)13-6)4-5-9(16)15(3)7(2)11(18)19/h7H,4-5H2,1-3H3,(H,18,19)(H2,13,14,17,20).
What are the key properties of 2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid?
2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 62627817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).