5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate

C23H25NO8 — CID 25161265

IUPAC5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate
SMILESCOC(=O)C(=O)NC(CC(=O)OCCc1ccc(O)cc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO8/c1-30-23(29)22(28)24-18(14-21(27)32-15-17-5-3-2-4-6-17)13-20(26)31-12-11-16-7-9-19(25)10-8-16/h2-10,18,25H,11-15H2,1H3,(H,24,28)
InChIKeyLMIRAPWHXKNLEW-UHFFFAOYSA-N
MW443.45 g/mol
LogP1.66
Rot. Bonds10

About 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate

5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate (PubChem CID 25161265) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate
PubChem CID25161265
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate
SMILESCOC(=O)C(=O)NC(CC(=O)OCCc1ccc(O)cc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO8/c1-30-23(29)22(28)24-18(14-21(27)32-15-17-5-3-2-4-6-17)13-20(26)31-12-11-16-7-9-19(25)10-8-16/h2-10,18,25H,11-15H2,1H3,(H,24,28)
InChIKeyLMIRAPWHXKNLEW-UHFFFAOYSA-N
XLogP1.66
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(4-hydroxyphenyl)ethoxy]-3-[(2-methoxy-2-oxoacetyl)amino]-5-oxopentanoic acid
CID 25161267
2-(4-hydroxyphenyl)ethyl 2-phenylacetate
CID 24850763
4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
CID 125471458
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
methyl 2-oxo-2-[[(2R)-1-oxo-3-phenyl-1-(2-phenylmethoxycarbonylhydrazinyl)propan-2-yl]amino]acetate
CID 71669806
[2-(4-hydroxyphenyl)ethoxycarbonylamino]carbamic acid
CID 66863409
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
CID 151158685
2-(4-methylphenyl)ethyl 3-(4-hydroxyphenyl)propanoate
CID 58446609
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
CID 134919320

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate (CID 25161265) is 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate is COC(=O)C(=O)NC(CC(=O)OCCc1ccc(O)cc1)CC(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate?
The InChIKey is LMIRAPWHXKNLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-30-23(29)22(28)24-18(14-21(27)32-15-17-5-3-2-4-6-17)13-20(26)31-12-11-16-7-9-19(25)10-8-16/h2-10,18,25H,11-15H2,1H3,(H,24,28).
What are the key properties of 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate?
5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate has a molecular weight of 443.45 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-[2-(4-hydroxyphenyl)ethyl] 3-[(2-methoxy-2-oxoacetyl)amino]pentanedioate is sourced from PubChem (CID 25161265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).