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

C13H21N4O4+ — CID 5260148

IUPAC2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid
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)/p+1
InChIKeyMNOQREXUXCIOQE-UHFFFAOYSA-O
MW297.34 g/mol
LogP-0.75
Rot. Bonds7

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

2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 5260148) has the molecular formula C13H21N4O4+ and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID5260148
Molecular FormulaC13H21N4O4+
Molecular Weight297.34 g/mol
Exact Mass297.16
IUPAC Name2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid
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)/p+1
InChIKeyMNOQREXUXCIOQE-UHFFFAOYSA-O
XLogP-0.75
TPSA129.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-2-Oxo-pyrimidin-4-yl)-3-methyl-2-aminopentanoic acid
CID 591989
4-[(1-Carboxy-3-methylbutyl)amino]-2(1H)-pyrimidinone
CID 596394
2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate
CID 5260147
4-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43170148
3-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43356432
(2S)-4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61136658
(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
(2R)-4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 78975479
(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-methylpentanoic acid?
The IUPAC name of 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid (CID 5260148) is 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid 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-methylpentanoic acid?
The InChIKey is MNOQREXUXCIOQE-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid?
2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 297.34 g/mol, XLogP of -0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 4 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-methylpentanoic acid is sourced from PubChem (CID 5260148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).