3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid

C12H17N3O5 — CID 60830733

IUPAC3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-7(2)15(4-3-11(18)19)10(17)6-8-5-9(16)14-12(20)13-8/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H2,13,14,16,20)
InChIKeyASQKYEYUZFKURH-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.68
Rot. Bonds6

About 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 60830733) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID60830733
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-7(2)15(4-3-11(18)19)10(17)6-8-5-9(16)14-12(20)13-8/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H2,13,14,16,20)
InChIKeyASQKYEYUZFKURH-UHFFFAOYSA-N
XLogP-0.68
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid (CID 60830733) is 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is ASQKYEYUZFKURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(2)15(4-3-11(18)19)10(17)6-8-5-9(16)14-12(20)13-8/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H2,13,14,16,20).
What are the key properties of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).