benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate

C23H29NO8 — CID 66993266

IUPACbenzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate
SMILESCOCCOCCOc1ccc(C(=O)NC(C)(CO)C(=O)OCc2ccccc2)c(O)c1
InChIInChI=1S/C23H29NO8/c1-23(16-25,22(28)32-15-17-6-4-3-5-7-17)24-21(27)19-9-8-18(14-20(19)26)31-13-12-30-11-10-29-2/h3-9,14,25-26H,10-13,15-16H2,1-2H3,(H,24,27)
InChIKeyZBDBDXRFNMUVQY-UHFFFAOYSA-N
MW447.48 g/mol
LogP1.66
Rot. Bonds13

About benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate

benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate (PubChem CID 66993266) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate
PubChem CID66993266
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Namebenzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate
SMILESCOCCOCCOc1ccc(C(=O)NC(C)(CO)C(=O)OCc2ccccc2)c(O)c1
InChIInChI=1S/C23H29NO8/c1-23(16-25,22(28)32-15-17-6-4-3-5-7-17)24-21(27)19-9-8-18(14-20(19)26)31-13-12-30-11-10-29-2/h3-9,14,25-26H,10-13,15-16H2,1-2H3,(H,24,27)
InChIKeyZBDBDXRFNMUVQY-UHFFFAOYSA-N
XLogP1.66
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
2-hydroxy-4-(2-methoxyethoxy)-N-(2-phenylethenyl)benzamide
CID 174690437
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 146540375
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 59932446
2-(2-methoxyethoxy)ethanol;2-phenylmethoxyethanol
CID 138692115
methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094890
benzyl (2S)-2-hydrazinyl-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoate
CID 165116977
methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
CID 102152083
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate?
The IUPAC name of benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate (CID 66993266) is benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate?
The canonical SMILES for benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate is COCCOCCOc1ccc(C(=O)NC(C)(CO)C(=O)OCc2ccccc2)c(O)c1.
What is the InChIKey of benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate?
The InChIKey is ZBDBDXRFNMUVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO8/c1-23(16-25,22(28)32-15-17-6-4-3-5-7-17)24-21(27)19-9-8-18(14-20(19)26)31-13-12-30-11-10-29-2/h3-9,14,25-26H,10-13,15-16H2,1-2H3,(H,24,27).
What are the key properties of benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate?
benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate has a molecular weight of 447.48 g/mol, XLogP of 1.66, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-2-[[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 66993266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).