[(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate

C10H13N3O5 — CID 87514967

IUPAC[(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCC(C)[C@H](N)C(=O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C10H13N3O5/c1-4(2)7(11)9(16)18-8(15)5-3-6(14)13-10(17)12-5/h3-4,7H,11H2,1-2H3,(H2,12,13,14,17)/t7-/m0/s1
InChIKeyXZLUMDLTEBCAAE-ZETCQYMHSA-N
MW255.23 g/mol
LogP-1.27
Rot. Bonds3

About [(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate

[(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 87514967) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID87514967
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name[(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCC(C)[C@H](N)C(=O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C10H13N3O5/c1-4(2)7(11)9(16)18-8(15)5-3-6(14)13-10(17)12-5/h3-4,7H,11H2,1-2H3,(H2,12,13,14,17)/t7-/m0/s1
InChIKeyXZLUMDLTEBCAAE-ZETCQYMHSA-N
XLogP-1.27
TPSA135.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 87514967) is [(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate is CC(C)[C@H](N)C(=O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of [(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is XZLUMDLTEBCAAE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-4(2)7(11)9(16)18-8(15)5-3-6(14)13-10(17)12-5/h3-4,7H,11H2,1-2H3,(H2,12,13,14,17)/t7-/m0/s1.
What are the key properties of [(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
[(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 255.23 g/mol, XLogP of -1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 87514967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).