2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid

C21H28N4O4 — CID 166325679

IUPAC2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid
SMILESCc1cc(C)cc(C(NC(=O)C2CC(O)(c3cn(CC(C)C)nn3)C2)C(=O)O)c1
InChIInChI=1S/C21H28N4O4/c1-12(2)10-25-11-17(23-24-25)21(29)8-16(9-21)19(26)22-18(20(27)28)15-6-13(3)5-14(4)7-15/h5-7,11-12,16,18,29H,8-10H2,1-4H3,(H,22,26)(H,27,28)
InChIKeyZZHVPYNZCCNEKU-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.09
Rot. Bonds7

About 2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid

2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid (PubChem CID 166325679) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid
PubChem CID166325679
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid
SMILESCc1cc(C)cc(C(NC(=O)C2CC(O)(c3cn(CC(C)C)nn3)C2)C(=O)O)c1
InChIInChI=1S/C21H28N4O4/c1-12(2)10-25-11-17(23-24-25)21(29)8-16(9-21)19(26)22-18(20(27)28)15-6-13(3)5-14(4)7-15/h5-7,11-12,16,18,29H,8-10H2,1-4H3,(H,22,26)(H,27,28)
InChIKeyZZHVPYNZCCNEKU-UHFFFAOYSA-N
XLogP2.09
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid?
The IUPAC name of 2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid (CID 166325679) is 2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid?
The canonical SMILES for 2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid is Cc1cc(C)cc(C(NC(=O)C2CC(O)(c3cn(CC(C)C)nn3)C2)C(=O)O)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid?
The InChIKey is ZZHVPYNZCCNEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-12(2)10-25-11-17(23-24-25)21(29)8-16(9-21)19(26)22-18(20(27)28)15-6-13(3)5-14(4)7-15/h5-7,11-12,16,18,29H,8-10H2,1-4H3,(H,22,26)(H,27,28).
What are the key properties of 2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid?
2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid has a molecular weight of 400.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-2-[[3-hydroxy-3-[1-(2-methylpropyl)triazol-4-yl]cyclobutanecarbonyl]amino]acetic acid is sourced from PubChem (CID 166325679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).