2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid

C14H21N3O4 — CID 43467720

IUPAC2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-7-9(8(2)16-13(21)15-7)6-10(18)17-11(12(19)20)14(3,4)5/h11H,6H2,1-5H3,(H,17,18)(H,19,20)(H,15,16,21)
InChIKeyCCBTWKJQADBDMQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.54
Rot. Bonds4

About 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid

2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 43467720) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID43467720
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-7-9(8(2)16-13(21)15-7)6-10(18)17-11(12(19)20)14(3,4)5/h11H,6H2,1-5H3,(H,17,18)(H,19,20)(H,15,16,21)
InChIKeyCCBTWKJQADBDMQ-UHFFFAOYSA-N
XLogP0.54
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 43170323
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43170692
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-2-carboxylic acid
CID 43171093
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43172726
6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
CID 43352982
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid
CID 43353367
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43353529
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 43354098
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid
CID 43354544
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43355150
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43355414
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43355697

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid (CID 43467720) is 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is CCBTWKJQADBDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-7-9(8(2)16-13(21)15-7)6-10(18)17-11(12(19)20)14(3,4)5/h11H,6H2,1-5H3,(H,17,18)(H,19,20)(H,15,16,21).
What are the key properties of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid?
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).