3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid

C13H21N5O3 — CID 114388497

IUPAC3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid
SMILESCc1nnc(NC(=O)N(CCC(=O)O)C(C)(C)C)nc1C
InChIInChI=1S/C13H21N5O3/c1-8-9(2)16-17-11(14-8)15-12(21)18(13(3,4)5)7-6-10(19)20/h6-7H2,1-5H3,(H,19,20)(H,14,15,17,21)
InChIKeyBCIKRIFVKCXUHG-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.60
Rot. Bonds4

About 3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid

3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid (PubChem CID 114388497) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid
PubChem CID114388497
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid
SMILESCc1nnc(NC(=O)N(CCC(=O)O)C(C)(C)C)nc1C
InChIInChI=1S/C13H21N5O3/c1-8-9(2)16-17-11(14-8)15-12(21)18(13(3,4)5)7-6-10(19)20/h6-7H2,1-5H3,(H,19,20)(H,14,15,17,21)
InChIKeyBCIKRIFVKCXUHG-UHFFFAOYSA-N
XLogP1.60
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 114386986
3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 60828619
4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 114386977
2-(tert-butylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)acetamide
CID 114387513
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethylpropanoic acid
CID 114786134
3-[tert-butyl-[(3-fluorophenyl)carbamoyl]amino]propanoic acid
CID 61030209
2-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methylbutanamide
CID 114387575
6-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4,4-dimethylhexanamide
CID 114387463
3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid
CID 107627589
3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61200310
ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 114388895

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid (CID 114388497) is 3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid is Cc1nnc(NC(=O)N(CCC(=O)O)C(C)(C)C)nc1C.
What is the InChIKey of 3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid?
The InChIKey is BCIKRIFVKCXUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-8-9(2)16-17-11(14-8)15-12(21)18(13(3,4)5)7-6-10(19)20/h6-7H2,1-5H3,(H,19,20)(H,14,15,17,21).
What are the key properties of 3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid?
3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 114388497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).