3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid

C11H15N3O5 — CID 62821900

IUPAC3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)c1c[nH]c(=O)[nH]c1=O)C(C)CC(=O)O
InChIInChI=1S/C11H15N3O5/c1-3-14(6(2)4-8(15)16)10(18)7-5-12-11(19)13-9(7)17/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,12,13,17,19)
InChIKeyRHJWIKHVNQYVBS-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.61
Rot. Bonds5

About 3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid

3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid (PubChem CID 62821900) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid
PubChem CID62821900
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)c1c[nH]c(=O)[nH]c1=O)C(C)CC(=O)O
InChIInChI=1S/C11H15N3O5/c1-3-14(6(2)4-8(15)16)10(18)7-5-12-11(19)13-9(7)17/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,12,13,17,19)
InChIKeyRHJWIKHVNQYVBS-UHFFFAOYSA-N
XLogP-0.61
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid (CID 62821900) is 3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid is CCN(C(=O)c1c[nH]c(=O)[nH]c1=O)C(C)CC(=O)O.
What is the InChIKey of 3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid?
The InChIKey is RHJWIKHVNQYVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-3-14(6(2)4-8(15)16)10(18)7-5-12-11(19)13-9(7)17/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,12,13,17,19).
What are the key properties of 3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid?
3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid is sourced from PubChem (CID 62821900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).