2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate

C13H20N4O4 — CID 5260147

IUPAC2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CC[n+]1ccc(N)[nH]c1=O)C(=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-3-8(2)11(12(19)20)16-10(18)5-7-17-6-4-9(14)15-13(17)21/h4,6,8,11H,3,5,7H2,1-2H3,(H4,14,15,16,18,19,20,21)
InChIKeyMNOQREXUXCIOQE-UHFFFAOYSA-N
MW296.33 g/mol
LogP-2.08
Rot. Bonds7

About 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate

2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate (PubChem CID 5260147) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate.

Molecular Properties

Compound Name2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate
PubChem CID5260147
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CC[n+]1ccc(N)[nH]c1=O)C(=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-3-8(2)11(12(19)20)16-10(18)5-7-17-6-4-9(14)15-13(17)21/h4,6,8,11H,3,5,7H2,1-2H3,(H4,14,15,16,18,19,20,21)
InChIKeyMNOQREXUXCIOQE-UHFFFAOYSA-N
XLogP-2.08
TPSA131.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid
CID 5260148
3-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43356432
(2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61136812
(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61172219
(2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid
CID 101007425

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate?
The IUPAC name of 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate (CID 5260147) is 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate.
What is the SMILES notation for 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate?
The canonical SMILES for 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate is CCC(C)C(NC(=O)CC[n+]1ccc(N)[nH]c1=O)C(=O)[O-].
What is the InChIKey of 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate?
The InChIKey is MNOQREXUXCIOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-8(2)11(12(19)20)16-10(18)5-7-17-6-4-9(14)15-13(17)21/h4,6,8,11H,3,5,7H2,1-2H3,(H4,14,15,16,18,19,20,21).
What are the key properties of 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate?
2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate has a molecular weight of 296.33 g/mol, XLogP of -2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate is sourced from PubChem (CID 5260147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).