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

C27H28N2O4 — CID 118714625

IUPAC3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C27H28N2O4/c1-27(2,3)20-14-12-19(13-15-20)25(32)29-23-10-5-4-9-22(23)26(33)28-21-8-6-7-18(17-21)11-16-24(30)31/h4-10,12-15,17H,11,16H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyFPIGUABINNVQAW-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.51
Rot. Bonds7

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

3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid (PubChem CID 118714625) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid
PubChem CID118714625
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C27H28N2O4/c1-27(2,3)20-14-12-19(13-15-20)25(32)29-23-10-5-4-9-22(23)26(33)28-21-8-6-7-18(17-21)11-16-24(30)31/h4-10,12-15,17H,11,16H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyFPIGUABINNVQAW-UHFFFAOYSA-N
XLogP5.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid (CID 118714625) is 3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid?
The InChIKey is FPIGUABINNVQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-27(2,3)20-14-12-19(13-15-20)25(32)29-23-10-5-4-9-22(23)26(33)28-21-8-6-7-18(17-21)11-16-24(30)31/h4-10,12-15,17H,11,16H2,1-3H3,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of 3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid?
3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid has a molecular weight of 444.53 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 118714625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).