3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

C11H18N4O3 — CID 43467801

IUPAC3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(C)(C)C(NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-11(2,3)9(10(17)18)14-8(16)4-5-15-7-12-6-13-15/h6-7,9H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyMMUIGZYLSJBJJI-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.28
Rot. Bonds5

About 3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43467801) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
PubChem CID43467801
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(C)(C)C(NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-11(2,3)9(10(17)18)14-8(16)4-5-15-7-12-6-13-15/h6-7,9H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyMMUIGZYLSJBJJI-UHFFFAOYSA-N
XLogP0.28
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43469556
(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 113353064
N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 81483875
N-(2,2-dimethyl-1-phenylpropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86829051
N-(1-hydroxypentan-3-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 115735088
(2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 28788825
N-[(2R)-2-hydroxypropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 83032454
N-(2,3-dihydroxy-2-methylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 66168569
2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid
CID 65218713
3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 43211205
N-(2-hydroxy-2,4-dimethylpentyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 66181091
N-(2-aminopropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63733343

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (CID 43467801) is 3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is CC(C)(C)C(NC(=O)CCn1cncn1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is MMUIGZYLSJBJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)9(10(17)18)14-8(16)4-5-15-7-12-6-13-15/h6-7,9H,4-5H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43467801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).