3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid

C14H21N3O4 — CID 60831075

IUPAC3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H21N3O4/c1-8(2)17(6-5-13(19)20)12(18)7-11-9(3)15-14(21)16-10(11)4/h8H,5-7H2,1-4H3,(H,19,20)(H,15,16,21)
InChIKeyMZDGDJHABXWOQG-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.64
Rot. Bonds6

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

3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 60831075) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID60831075
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H21N3O4/c1-8(2)17(6-5-13(19)20)12(18)7-11-9(3)15-14(21)16-10(11)4/h8H,5-7H2,1-4H3,(H,19,20)(H,15,16,21)
InChIKeyMZDGDJHABXWOQG-UHFFFAOYSA-N
XLogP0.64
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43170692
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]-3-methylbutanoic acid
CID 43354098
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylic acid
CID 43354264
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]piperidine-3-carboxylic acid
CID 43355918
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]acetic acid
CID 43356374
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]butanoic acid
CID 43360163
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467720

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid (CID 60831075) is 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is MZDGDJHABXWOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8(2)17(6-5-13(19)20)12(18)7-11-9(3)15-14(21)16-10(11)4/h8H,5-7H2,1-4H3,(H,19,20)(H,15,16,21).
What are the key properties of 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60831075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).