3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid

C22H35NO5 — CID 54199032

IUPAC3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)NCC(O)c1cc(CC(C)(C)C(=O)O)cc(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C22H35NO5/c1-20(2,3)23-13-17(24)16-9-14(11-21(4,5)18(25)26)8-15(10-16)12-22(6,7)19(27)28/h8-10,17,23-24H,11-13H2,1-7H3,(H,25,26)(H,27,28)
InChIKeyPNXIGVXLJFXJJI-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.41
Rot. Bonds9

About 3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid

3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 54199032) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID54199032
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)NCC(O)c1cc(CC(C)(C)C(=O)O)cc(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C22H35NO5/c1-20(2,3)23-13-17(24)16-9-14(11-21(4,5)18(25)26)8-15(10-16)12-22(6,7)19(27)28/h8-10,17,23-24H,11-13H2,1-7H3,(H,25,26)(H,27,28)
InChIKeyPNXIGVXLJFXJJI-UHFFFAOYSA-N
XLogP3.41
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304
3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol
CID 97301960
1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol
CID 165378100
3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
CID 54529212
1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 70405373
N-[5-[2-(tert-butylamino)-1-hydroxyethyl]pyrimidin-2-yl]-2-methylpropanamide
CID 19979333
4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid
CID 52933040
methyl N-[2,6-dibromo-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]carbamate
CID 12861510
1-(4-aminophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 172679747
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid
CID 67856539
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid (CID 54199032) is 3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid is CC(C)(C)NCC(O)c1cc(CC(C)(C)C(=O)O)cc(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is PNXIGVXLJFXJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-20(2,3)23-13-17(24)16-9-14(11-21(4,5)18(25)26)8-15(10-16)12-22(6,7)19(27)28/h8-10,17,23-24H,11-13H2,1-7H3,(H,25,26)(H,27,28).
What are the key properties of 3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid?
3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 393.52 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 54199032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).