3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid

C29H28N2O4 — CID 58748832

IUPAC3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccc(OCCCn3cccc3)cc2)cc1
InChIInChI=1S/C29H28N2O4/c32-28(30-27(29(33)34)21-22-7-2-1-3-8-22)25-11-9-23(10-12-25)24-13-15-26(16-14-24)35-20-6-19-31-17-4-5-18-31/h1-5,7-18,27H,6,19-21H2,(H,30,32)(H,33,34)
InChIKeyBRPHPKJLGGJHPM-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.05
Rot. Bonds11

About 3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid

3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid (PubChem CID 58748832) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid
PubChem CID58748832
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccc(OCCCn3cccc3)cc2)cc1
InChIInChI=1S/C29H28N2O4/c32-28(30-27(29(33)34)21-22-7-2-1-3-8-22)25-11-9-23(10-12-25)24-13-15-26(16-14-24)35-20-6-19-31-17-4-5-18-31/h1-5,7-18,27H,6,19-21H2,(H,30,32)(H,33,34)
InChIKeyBRPHPKJLGGJHPM-UHFFFAOYSA-N
XLogP5.05
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-[[4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoyl]amino]propanoic acid
CID 58748865
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 66912654
2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 123527304
1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065474
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45377045
2-[(4-phenylbenzoyl)amino]-3-[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 10278753
2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride
CID 70105562
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid
CID 22088811

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid (CID 58748832) is 3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccc(OCCCn3cccc3)cc2)cc1.
What is the InChIKey of 3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is BRPHPKJLGGJHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c32-28(30-27(29(33)34)21-22-7-2-1-3-8-22)25-11-9-23(10-12-25)24-13-15-26(16-14-24)35-20-6-19-31-17-4-5-18-31/h1-5,7-18,27H,6,19-21H2,(H,30,32)(H,33,34).
What are the key properties of 3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid?
3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[4-[4-(3-pyrrol-1-ylpropoxy)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58748832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).