2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid

C27H27NO6 — CID 88961361

IUPAC2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid
SMILESO=Cc1ccccc1C(=O)NCCC(C(=O)O)C(O)CCc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C27H27NO6/c29-17-21-3-1-2-4-23(21)26(32)28-16-15-24(27(33)34)25(31)14-7-18-5-8-19(9-6-18)20-10-12-22(30)13-11-20/h1-6,8-13,17,24-25,30-31H,7,14-16H2,(H,28,32)(H,33,34)
InChIKeyWFBYSVBMJJOGRJ-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.69
Rot. Bonds11

About 2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid

2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid (PubChem CID 88961361) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid
PubChem CID88961361
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid
SMILESO=Cc1ccccc1C(=O)NCCC(C(=O)O)C(O)CCc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C27H27NO6/c29-17-21-3-1-2-4-23(21)26(32)28-16-15-24(27(33)34)25(31)14-7-18-5-8-19(9-6-18)20-10-12-22(30)13-11-20/h1-6,8-13,17,24-25,30-31H,7,14-16H2,(H,28,32)(H,33,34)
InChIKeyWFBYSVBMJJOGRJ-UHFFFAOYSA-N
XLogP3.69
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-4-hydroxy-6-(4-phenylphenyl)hexyl]azanide;rutherfordium
CID 89244514
N-(2-bromoethyl)-2-formylbenzamide
CID 18508334
N-[2-(4-cyanophenyl)ethyl]-2-formylbenzamide
CID 160631823
N-[2-(4-hydroxyphenyl)ethyl]-2-iodobenzamide
CID 47059383
2-[(2-formylbenzoyl)amino]ethanesulfonic acid
CID 173328045
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(5-phenylpentyl)benzamide
CID 23544132
N-(2-amino-3-methyl-3-phenylbutyl)-2-formylbenzamide
CID 88968385
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(4-phenylbut-3-enyl)benzamide
CID 74061424
(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid
CID 11529227
2-[2-[2-[2-[(2-formylbenzoyl)amino]ethoxy]ethoxy]ethylamino]acetic acid
CID 59649148
2-chloro-N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 61239080
2-(ethylamino)-N-[2-(4-hydroxyphenyl)ethyl]benzamide
CID 62180979

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid?
The IUPAC name of 2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid (CID 88961361) is 2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid?
The canonical SMILES for 2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid is O=Cc1ccccc1C(=O)NCCC(C(=O)O)C(O)CCc1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid?
The InChIKey is WFBYSVBMJJOGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c29-17-21-3-1-2-4-23(21)26(32)28-16-15-24(27(33)34)25(31)14-7-18-5-8-19(9-6-18)20-10-12-22(30)13-11-20/h1-6,8-13,17,24-25,30-31H,7,14-16H2,(H,28,32)(H,33,34).
What are the key properties of 2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid?
2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid has a molecular weight of 461.51 g/mol, XLogP of 3.69, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-formylbenzoyl)amino]ethyl]-3-hydroxy-5-[4-(4-hydroxyphenyl)phenyl]pentanoic acid is sourced from PubChem (CID 88961361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).