3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid

C26H33N3O3 — CID 54187632

IUPAC3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCC(C3CCNCC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C26H33N3O3/c30-25(31)18-24(21-4-2-1-3-5-21)28-26(32)22-6-8-23(9-7-22)29-16-12-20(13-17-29)19-10-14-27-15-11-19/h1-9,19-20,24,27H,10-18H2,(H,28,32)(H,30,31)
InChIKeyPGEYQFAGNJLGCK-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.85
Rot. Bonds7

About 3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid

3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid (PubChem CID 54187632) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid
PubChem CID54187632
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCC(C3CCNCC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C26H33N3O3/c30-25(31)18-24(21-4-2-1-3-5-21)28-26(32)22-6-8-23(9-7-22)29-16-12-20(13-17-29)19-10-14-27-15-11-19/h1-9,19-20,24,27H,10-18H2,(H,28,32)(H,30,31)
InChIKeyPGEYQFAGNJLGCK-UHFFFAOYSA-N
XLogP3.85
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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(3S)-3-benzamido-3-phenylpropanoic acid
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N-(3-oxo-1-phenyl-3-piperazin-1-ylpropyl)benzamide
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(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
N-[2-(methylamino)-2-oxo-1-phenylethyl]-4-pyrrolidin-1-ylbenzamide
CID 91782479
N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119418150
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
N-[3-(4-aminopiperidin-1-yl)-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119374484
(3R)-3-phenyl-3-[(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 40514082
3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119166883

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid (CID 54187632) is 3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCC(C3CCNCC3)CC2)cc1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is PGEYQFAGNJLGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-25(31)18-24(21-4-2-1-3-5-21)28-26(32)22-6-8-23(9-7-22)29-16-12-20(13-17-29)19-10-14-27-15-11-19/h1-9,19-20,24,27H,10-18H2,(H,28,32)(H,30,31).
What are the key properties of 3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid?
3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 435.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 54187632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).