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

C19H21NO3 — CID 28759467

IUPAC2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)15-9-7-14(8-10-15)18(23)20-16-6-4-5-13(11-16)12-17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyGFQRDMPFWSIQCE-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.86
Rot. Bonds4

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

2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid (PubChem CID 28759467) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid
PubChem CID28759467
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)15-9-7-14(8-10-15)18(23)20-16-6-4-5-13(11-16)12-17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyGFQRDMPFWSIQCE-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid (CID 28759467) is 2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid is CC(C)(C)c1ccc(C(=O)Nc2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid?
The InChIKey is GFQRDMPFWSIQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-19(2,3)15-9-7-14(8-10-15)18(23)20-16-6-4-5-13(11-16)12-17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid?
2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-tert-butylbenzoyl)amino]phenyl]acetic acid is sourced from PubChem (CID 28759467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).