3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid

C23H29NO3 — CID 4917661

IUPAC3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C23H29NO3/c1-23(2,3)19-14-12-18(13-15-19)20(16-22(26)27)24-21(25)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-15,20H,7,10-11,16H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyRIKKOULEKCWUMA-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.64
Rot. Bonds8

About 3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid

3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid (PubChem CID 4917661) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid
PubChem CID4917661
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C23H29NO3/c1-23(2,3)19-14-12-18(13-15-19)20(16-22(26)27)24-21(25)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-15,20H,7,10-11,16H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyRIKKOULEKCWUMA-UHFFFAOYSA-N
XLogP4.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.64
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-(4-phenylbutanoylamino)propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid (CID 4917661) is 3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)CCCc2ccccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid?
The InChIKey is RIKKOULEKCWUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-23(2,3)19-14-12-18(13-15-19)20(16-22(26)27)24-21(25)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-15,20H,7,10-11,16H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid?
3-(4-tert-butylphenyl)-3-(4-phenylbutanoylamino)propanoic acid has a molecular weight of 367.49 g/mol, XLogP of 4.64, 8 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-(4-phenylbutanoylamino)propanoic acid is sourced from PubChem (CID 4917661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).