3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid

C13H19N3O4 — CID 60825612

IUPAC3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cn1cccnc1=O
InChIInChI=1S/C13H19N3O4/c1-13(2,3)16(8-5-11(18)19)10(17)9-15-7-4-6-14-12(15)20/h4,6-7H,5,8-9H2,1-3H3,(H,18,19)
InChIKeyDGLHNCRAOBVQTH-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.35
Rot. Bonds5

About 3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid

3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid (PubChem CID 60825612) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
PubChem CID60825612
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cn1cccnc1=O
InChIInChI=1S/C13H19N3O4/c1-13(2,3)16(8-5-11(18)19)10(17)9-15-7-4-6-14-12(15)20/h4,6-7H,5,8-9H2,1-3H3,(H,18,19)
InChIKeyDGLHNCRAOBVQTH-UHFFFAOYSA-N
XLogP0.35
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2,3-bis(2H-pyrimidin-1-yl)propanoic acid
CID 161478964
3-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 43354788
4-[Methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43360045
3-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43360866
3-[4-[2-(2-Oxopyrimidin-1-yl)acetyl]piperazin-1-yl]propanoic acid
CID 43522017
Methyl 3-[ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
CID 54899024
2-[Butan-2-yl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 54925779
3-[Cyclopropyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 54926593
Methyl 3-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
CID 54978394
2-Methyl-3-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 55008153
Methyl 2-methyl-3-[methyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
CID 55008400
2-[Ethyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]-2-methylpropanoic acid
CID 55123386

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid (CID 60825612) is 3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)Cn1cccnc1=O.
What is the InChIKey of 3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The InChIKey is DGLHNCRAOBVQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)16(8-5-11(18)19)10(17)9-15-7-4-6-14-12(15)20/h4,6-7H,5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid?
3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 60825612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).