2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid

C22H28N2O5 — CID 70463743

IUPAC2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid
SMILESCC(C)CNC(=O)c1ccc(C(O)CNCCc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C22H28N2O5/c1-14(2)12-24-21(27)17-6-4-16(5-7-17)20(26)13-23-10-9-15-3-8-18(22(28)29)19(25)11-15/h3-8,11,14,20,23,25-26H,9-10,12-13H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyGBTOYACALVSPGN-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.34
Rot. Bonds10

About 2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid

2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid (PubChem CID 70463743) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid
PubChem CID70463743
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid
SMILESCC(C)CNC(=O)c1ccc(C(O)CNCCc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C22H28N2O5/c1-14(2)12-24-21(27)17-6-4-16(5-7-17)20(26)13-23-10-9-15-3-8-18(22(28)29)19(25)11-15/h3-8,11,14,20,23,25-26H,9-10,12-13H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyGBTOYACALVSPGN-UHFFFAOYSA-N
XLogP2.34
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid
CID 70463744
2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 69103241
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)benzamide
CID 86981673
4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103262
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride
CID 69103873
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propylbenzoic acid
CID 69058630
1-N-[2-(3-chlorophenyl)ethyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043911
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride
CID 69102858
4-ethyl-N-(2-hydroxy-2-thiophen-3-ylethyl)benzamide
CID 90496459
2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69103724
2-ethenyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69102762

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid (CID 70463743) is 2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid is CC(C)CNC(=O)c1ccc(C(O)CNCCc2ccc(C(=O)O)c(O)c2)cc1.
What is the InChIKey of 2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid?
The InChIKey is GBTOYACALVSPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14(2)12-24-21(27)17-6-4-16(5-7-17)20(26)13-23-10-9-15-3-8-18(22(28)29)19(25)11-15/h3-8,11,14,20,23,25-26H,9-10,12-13H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid?
2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid has a molecular weight of 400.48 g/mol, XLogP of 2.34, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-[[2-hydroxy-2-[4-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 70463743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).