tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate

C12H20N4O3 — CID 81004151

IUPACtert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
SMILESCC(C(=O)N[C@H](C)C(=O)OC(C)(C)C)n1cncn1
InChIInChI=1S/C12H20N4O3/c1-8(11(18)19-12(3,4)5)15-10(17)9(2)16-7-13-6-14-16/h6-9H,1-5H3,(H,15,17)/t8-,9?/m1/s1
InChIKeyYYJYWDZEHDLAIL-VEDVMXKPSA-N
MW268.32 g/mol
LogP0.69
Rot. Bonds4

About tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate

tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate (PubChem CID 81004151) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
PubChem CID81004151
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nametert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
SMILESCC(C(=O)N[C@H](C)C(=O)OC(C)(C)C)n1cncn1
InChIInChI=1S/C12H20N4O3/c1-8(11(18)19-12(3,4)5)15-10(17)9(2)16-7-13-6-14-16/h6-9H,1-5H3,(H,15,17)/t8-,9?/m1/s1
InChIKeyYYJYWDZEHDLAIL-VEDVMXKPSA-N
XLogP0.69
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
CID 54960602
(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 78972744
N-[(2R)-1-aminopropan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 104873120
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
N-pent-4-yn-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 115661997
N-(1-hydroxy-3-methylbutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 79252621
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480
tert-butyl (2S)-2-(2-methylpropanoylamino)propanoate
CID 58591694
N-[(2R)-2-hydroxypropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 83032149
(2R)-2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 94069814
N-(2-hydroxy-2-methylbutyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 65115000

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate (CID 81004151) is tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate is CC(C(=O)N[C@H](C)C(=O)OC(C)(C)C)n1cncn1.
What is the InChIKey of tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate?
The InChIKey is YYJYWDZEHDLAIL-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(11(18)19-12(3,4)5)15-10(17)9(2)16-7-13-6-14-16/h6-9H,1-5H3,(H,15,17)/t8-,9?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate?
tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate has a molecular weight of 268.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate is sourced from PubChem (CID 81004151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).