3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid

C20H22FNO3 — CID 4917667

IUPAC3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H22FNO3/c1-20(2,3)14-10-8-13(9-11-14)17(12-18(23)24)22-19(25)15-6-4-5-7-16(15)21/h4-11,17H,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyWQVKUGIYCFULAW-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.07
Rot. Bonds5

About 3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid

3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid (PubChem CID 4917667) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid
PubChem CID4917667
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H22FNO3/c1-20(2,3)14-10-8-13(9-11-14)17(12-18(23)24)22-19(25)15-6-4-5-7-16(15)21/h4-11,17H,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyWQVKUGIYCFULAW-UHFFFAOYSA-N
XLogP4.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid (CID 4917667) is 3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2ccccc2F)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid?
The InChIKey is WQVKUGIYCFULAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-20(2,3)14-10-8-13(9-11-14)17(12-18(23)24)22-19(25)15-6-4-5-7-16(15)21/h4-11,17H,12H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid has a molecular weight of 343.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 4917667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).