5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid

C14H24N4O3 — CID 104538700

IUPAC5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
SMILESCC(C)C(C)NC(=O)Cn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C14H24N4O3/c1-10(2)11(3)15-13(19)9-18-8-12(16-17-18)6-4-5-7-14(20)21/h8,10-11H,4-7,9H2,1-3H3,(H,15,19)(H,20,21)
InChIKeySUDQHWKKRXVLFL-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.24
Rot. Bonds9

About 5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid

5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid (PubChem CID 104538700) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
PubChem CID104538700
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
SMILESCC(C)C(C)NC(=O)Cn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C14H24N4O3/c1-10(2)11(3)15-13(19)9-18-8-12(16-17-18)6-4-5-7-14(20)21/h8,10-11H,4-7,9H2,1-3H3,(H,15,19)(H,20,21)
InChIKeySUDQHWKKRXVLFL-UHFFFAOYSA-N
XLogP1.24
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
2-[4-(4-aminobutyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 106209480
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
CID 104538828
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699
3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
CID 107460973

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid (CID 104538700) is 5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid is CC(C)C(C)NC(=O)Cn1cc(CCCCC(=O)O)nn1.
What is the InChIKey of 5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid?
The InChIKey is SUDQHWKKRXVLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-10(2)11(3)15-13(19)9-18-8-12(16-17-18)6-4-5-7-14(20)21/h8,10-11H,4-7,9H2,1-3H3,(H,15,19)(H,20,21).
What are the key properties of 5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid?
5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).