2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid

C36H39N3O3 — CID 123994531

IUPAC2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(N3CCN(c4ccc(-c5ccccc5)cc4)CC3)cc2)C(=O)O)cc1
InChIInChI=1S/C36H39N3O3/c1-36(2,3)30-15-11-29(12-16-30)34(40)37-33(35(41)42)25-26-9-17-31(18-10-26)38-21-23-39(24-22-38)32-19-13-28(14-20-32)27-7-5-4-6-8-27/h4-20,33H,21-25H2,1-3H3,(H,37,40)(H,41,42)
InChIKeyRDIXLVYGXVCQFK-UHFFFAOYSA-N
MW561.73 g/mol
LogP6.40
Rot. Bonds8

About 2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid

2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid (PubChem CID 123994531) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid
PubChem CID123994531
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(N3CCN(c4ccc(-c5ccccc5)cc4)CC3)cc2)C(=O)O)cc1
InChIInChI=1S/C36H39N3O3/c1-36(2,3)30-15-11-29(12-16-30)34(40)37-33(35(41)42)25-26-9-17-31(18-10-26)38-21-23-39(24-22-38)32-19-13-28(14-20-32)27-7-5-4-6-8-27/h4-20,33H,21-25H2,1-3H3,(H,37,40)(H,41,42)
InChIKeyRDIXLVYGXVCQFK-UHFFFAOYSA-N
XLogP6.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid
CID 123291050
2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 154072458
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid
CID 170451593
2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid
CID 163988488
(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 13391242
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112763066

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid (CID 123994531) is 2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(N3CCN(c4ccc(-c5ccccc5)cc4)CC3)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid?
The InChIKey is RDIXLVYGXVCQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3/c1-36(2,3)30-15-11-29(12-16-30)34(40)37-33(35(41)42)25-26-9-17-31(18-10-26)38-21-23-39(24-22-38)32-19-13-28(14-20-32)27-7-5-4-6-8-27/h4-20,33H,21-25H2,1-3H3,(H,37,40)(H,41,42).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid?
2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid has a molecular weight of 561.73 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 123994531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).