3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid

C19H29NO5 — CID 54529212

IUPAC3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCNCC(O)c1ccc(CC(C)(C)C(=O)O)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C19H29NO5/c1-18(2,16(22)23)9-13-7-6-12(15(21)11-20-5)8-14(13)10-19(3,4)17(24)25/h6-8,15,20-21H,9-11H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyYVHIGVFUXIILOA-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.25
Rot. Bonds9

About 3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid

3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 54529212) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID54529212
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCNCC(O)c1ccc(CC(C)(C)C(=O)O)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C19H29NO5/c1-18(2,16(22)23)9-13-7-6-12(15(21)11-20-5)8-14(13)10-19(3,4)17(24)25/h6-8,15,20-21H,9-11H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyYVHIGVFUXIILOA-UHFFFAOYSA-N
XLogP2.25
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid
CID 175910083
3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
CID 54199032
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
3-[2,5-di(propan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117411066
2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid
CID 70059281
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 163203538
tert-butyl N-[4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenyl]carbamate
CID 117477647
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
2-(methylamino)-1-(4-methyl-3-methylsulfonylphenyl)ethanol
CID 117360557

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid (CID 54529212) is 3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid is CNCC(O)c1ccc(CC(C)(C)C(=O)O)c(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is YVHIGVFUXIILOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-18(2,16(22)23)9-13-7-6-12(15(21)11-20-5)8-14(13)10-19(3,4)17(24)25/h6-8,15,20-21H,9-11H2,1-5H3,(H,22,23)(H,24,25).
What are the key properties of 3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid?
3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 351.44 g/mol, XLogP of 2.25, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxy-2-methylpropyl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 54529212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).