2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid

C22H28N2O5 — CID 70463744

IUPAC2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid
SMILESCC(C)N(C)C(=O)c1ccc(C(O)CNCCc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C22H28N2O5/c1-14(2)24(3)21(27)17-7-5-16(6-8-17)20(26)13-23-11-10-15-4-9-18(22(28)29)19(25)12-15/h4-9,12,14,20,23,25-26H,10-11,13H2,1-3H3,(H,28,29)
InChIKeyKMKZSUSZZQTCOK-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.44
Rot. Bonds9

About 2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid

2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid (PubChem CID 70463744) 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-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid
PubChem CID70463744
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid
SMILESCC(C)N(C)C(=O)c1ccc(C(O)CNCCc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C22H28N2O5/c1-14(2)24(3)21(27)17-7-5-16(6-8-17)20(26)13-23-11-10-15-4-9-18(22(28)29)19(25)12-15/h4-9,12,14,20,23,25-26H,10-11,13H2,1-3H3,(H,28,29)
InChIKeyKMKZSUSZZQTCOK-UHFFFAOYSA-N
XLogP2.44
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.44
H-Bond Donors ≤ 54
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-(2-methylpropylcarbamoyl)phenyl]ethyl]amino]ethyl]benzoic acid
CID 70463743
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride
CID 69103873
[1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane
CID 144821992
2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 69103241
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-[(5-methyl-3-pyridinyl)methyl]benzamide
CID 144821842
4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103262
2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69103724
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
5-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 162972119
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123984244
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propylbenzoic acid
CID 69058630
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69102642

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid (CID 70463744) is 2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid is CC(C)N(C)C(=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-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid?
The InChIKey is KMKZSUSZZQTCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14(2)24(3)21(27)17-7-5-16(6-8-17)20(26)13-23-11-10-15-4-9-18(22(28)29)19(25)12-15/h4-9,12,14,20,23,25-26H,10-11,13H2,1-3H3,(H,28,29).
What are the key properties of 2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid?
2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid has a molecular weight of 400.48 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 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-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 70463744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).