4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid

C22H33NO4 — CID 22112068

IUPAC4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C)ccc1C(C)C(=O)NC1(C(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H33NO4/c1-14-7-8-17(18(13-14)27-6)15(2)19(24)23-22(20(25)26)11-9-16(10-12-22)21(3,4)5/h7-8,13,15-16H,9-12H2,1-6H3,(H,23,24)(H,25,26)
InChIKeySUARUBXZKAOHGE-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.28
Rot. Bonds5

About 4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid

4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 22112068) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID22112068
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C)ccc1C(C)C(=O)NC1(C(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H33NO4/c1-14-7-8-17(18(13-14)27-6)15(2)19(24)23-22(20(25)26)11-9-16(10-12-22)21(3,4)5/h7-8,13,15-16H,9-12H2,1-6H3,(H,23,24)(H,25,26)
InChIKeySUARUBXZKAOHGE-UHFFFAOYSA-N
XLogP4.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methoxy-4-methylphenyl)propanoylamino]-3-methylcyclohexane-1-carboxylic acid
CID 22112051
4-tert-butyl-1-[[2-(2-methoxy-4,6-dimethylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 54373494
1-[2-(4-methoxy-2-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 22112040
1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341465
4-tert-butyl-1-[(2-methoxy-5-methylphenyl)methyl]cyclohexan-1-ol
CID 63406908
1-[(2-methoxy-5-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61183715
1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 22104893
1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 115910033
tert-butyl 2-[1-(2-methoxy-4-methylphenyl)ethylamino]acetate
CID 81463582
(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148894
(3R)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148893
ethyl 1-[2-(4-chloro-2-methylphenyl)propanoylamino]-3-methoxycyclopentane-1-carboxylate
CID 67438995

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid (CID 22112068) is 4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid is COc1cc(C)ccc1C(C)C(=O)NC1(C(=O)O)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is SUARUBXZKAOHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-14-7-8-17(18(13-14)27-6)15(2)19(24)23-22(20(25)26)11-9-16(10-12-22)21(3,4)5/h7-8,13,15-16H,9-12H2,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 375.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[2-(2-methoxy-4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22112068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).