methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate

C12H20N4O3 — CID 43423843

IUPACmethyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(C)n1cncn1
InChIInChI=1S/C12H20N4O3/c1-8(2)5-10(12(18)19-4)15-11(17)9(3)16-7-13-6-14-16/h6-10H,5H2,1-4H3,(H,15,17)
InChIKeyUWHHFXNZMDRXMM-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.54
Rot. Bonds6

About methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate

methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate (PubChem CID 43423843) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
PubChem CID43423843
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(C)n1cncn1
InChIInChI=1S/C12H20N4O3/c1-8(2)5-10(12(18)19-4)15-11(17)9(3)16-7-13-6-14-16/h6-10H,5H2,1-4H3,(H,15,17)
InChIKeyUWHHFXNZMDRXMM-UHFFFAOYSA-N
XLogP0.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 43210967
ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
CID 54960602
(2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 63307021
methyl (2S)-4-methyl-2-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]oxypentanoate
CID 97324753
N-[(2R)-1-aminopropan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 104873120
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
N-(4-hydroxybutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 115283422
(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 78972744
N-(1-hydroxy-3-methylbutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 79252621
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-[(2R)-2-hydroxypropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 83032149

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate (CID 43423843) is methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate is COC(=O)C(CC(C)C)NC(=O)C(C)n1cncn1.
What is the InChIKey of methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate?
The InChIKey is UWHHFXNZMDRXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)5-10(12(18)19-4)15-11(17)9(3)16-7-13-6-14-16/h6-10H,5H2,1-4H3,(H,15,17).
What are the key properties of methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate?
methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate has a molecular weight of 268.32 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate is sourced from PubChem (CID 43423843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).