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

C11H18N4O3 — CID 43210967

IUPAC4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(C)n1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-7(2)4-9(11(17)18)14-10(16)8(3)15-6-12-5-13-15/h5-9H,4H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyZYFJWQMZZDDXRL-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.45
Rot. Bonds6

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

4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid (PubChem CID 43210967) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
PubChem CID43210967
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(C)n1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-7(2)4-9(11(17)18)14-10(16)8(3)15-6-12-5-13-15/h5-9H,4H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyZYFJWQMZZDDXRL-UHFFFAOYSA-N
XLogP0.45
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
CID 43423843
(2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 63307021
(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 78972744
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
N-[(2R)-1-aminopropan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 104873120
ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
CID 54960602
N-(1-hydroxy-3-methylbutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 79252621
(2R)-2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 94069814
(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid
CID 91645223
(2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 97064288

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid (CID 43210967) is 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid is CC(C)CC(NC(=O)C(C)n1cncn1)C(=O)O.
What is the InChIKey of 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
The InChIKey is ZYFJWQMZZDDXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(2)4-9(11(17)18)14-10(16)8(3)15-6-12-5-13-15/h5-9H,4H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid?
4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 43210967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).