1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid

C23H36N2O3 — CID 122121575

IUPAC1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CN1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C23H36N2O3/c1-15-9-18(22(27)28)13-25(12-15)14-21(26)24-8-7-20-16(2)10-19(11-17(20)3)23(4,5)6/h10-11,15,18H,7-9,12-14H2,1-6H3,(H,24,26)(H,27,28)
InChIKeyUGDWEQFPJRKMJR-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.30
Rot. Bonds6

About 1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid

1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121575) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121575
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CN1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C23H36N2O3/c1-15-9-18(22(27)28)13-25(12-15)14-21(26)24-8-7-20-16(2)10-19(11-17(20)3)23(4,5)6/h10-11,15,18H,7-9,12-14H2,1-6H3,(H,24,26)(H,27,28)
InChIKeyUGDWEQFPJRKMJR-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121569
1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121633
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121740
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121363
1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121791
1-[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121407
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 87022719
5-methyl-1-[2-(naphthalen-1-ylamino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 122121790
1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904533
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116927037
2-[4-(1-hydroxyethyl)piperidin-1-yl]-N-[2-(2,4,6-trimethylphenyl)ethyl]acetamide
CID 111114173
1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121990

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid (CID 122121575) is 1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid is Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CN1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is UGDWEQFPJRKMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-15-9-18(22(27)28)13-25(12-15)14-21(26)24-8-7-20-16(2)10-19(11-17(20)3)23(4,5)6/h10-11,15,18H,7-9,12-14H2,1-6H3,(H,24,26)(H,27,28).
What are the key properties of 1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 388.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).