2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid

C19H21NO4 — CID 108741692

IUPAC2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(CC(=O)O)ccc2O)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,3)14-7-5-13(6-8-14)18(24)20-15-10-12(11-17(22)23)4-9-16(15)21/h4-10,21H,11H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyRQTAFHVUKOKOGW-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.57
Rot. Bonds4

About 2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid

2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid (PubChem CID 108741692) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid
PubChem CID108741692
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(CC(=O)O)ccc2O)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,3)14-7-5-13(6-8-14)18(24)20-15-10-12(11-17(22)23)4-9-16(15)21/h4-10,21H,11H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyRQTAFHVUKOKOGW-UHFFFAOYSA-N
XLogP3.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-hydroxy-3-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid
CID 108741644
2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764248
2-[3-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764240
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
2-[3-[(3-ethoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741732
N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide
CID 29265235
N-(5-tert-butyl-2-hydroxyphenyl)-3,4-dimethylbenzamide
CID 51573262
N-(5-tert-butyl-2-hydroxyphenyl)-4-ethoxybenzamide
CID 27672955
3-(3-benzamido-4-hydroxyphenyl)propanoic acid
CID 58017754
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
N-(5-tert-butyl-2-hydroxyphenyl)-3-fluoro-4-methylbenzamide
CID 27673068
2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108741746

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid (CID 108741692) is 2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(CC(=O)O)ccc2O)cc1.
What is the InChIKey of 2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is RQTAFHVUKOKOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2,3)14-7-5-13(6-8-14)18(24)20-15-10-12(11-17(22)23)4-9-16(15)21/h4-10,21H,11H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid?
2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 327.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 108741692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).