2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid

C21H25N3O4 — CID 58994456

IUPAC2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid
SMILESCc1cnc(C(=O)Nc2ccc(C(O)C(=O)O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C21H25N3O4/c1-12-11-22-18(23-12)19(26)24-16-5-4-14(17(25)20(27)28)10-15(16)13-6-8-21(2,3)9-7-13/h4-6,10-11,17,25H,7-9H2,1-3H3,(H,22,23)(H,24,26)(H,27,28)
InChIKeyIAOPTJROMDIKNH-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.68
Rot. Bonds5

About 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid

2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid (PubChem CID 58994456) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid
PubChem CID58994456
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid
SMILESCc1cnc(C(=O)Nc2ccc(C(O)C(=O)O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C21H25N3O4/c1-12-11-22-18(23-12)19(26)24-16-5-4-14(17(25)20(27)28)10-15(16)13-6-8-21(2,3)9-7-13/h4-6,10-11,17,25H,7-9H2,1-3H3,(H,22,23)(H,24,26)(H,27,28)
InChIKeyIAOPTJROMDIKNH-UHFFFAOYSA-N
XLogP3.68
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid (CID 58994456) is 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid is Cc1cnc(C(=O)Nc2ccc(C(O)C(=O)O)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid?
The InChIKey is IAOPTJROMDIKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-12-11-22-18(23-12)19(26)24-16-5-4-14(17(25)20(27)28)10-15(16)13-6-8-21(2,3)9-7-13/h4-6,10-11,17,25H,7-9H2,1-3H3,(H,22,23)(H,24,26)(H,27,28).
What are the key properties of 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid?
2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid has a molecular weight of 383.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 58994456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).