benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate

C22H27NO6 — CID 10453671

IUPACbenzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate
SMILESCOc1cc(NC(C)=O)c(OC)c([C@H](OC)[C@@H](C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H27NO6/c1-14(22(25)29-13-16-9-7-6-8-10-16)20(27-4)18-11-17(26-3)12-19(21(18)28-5)23-15(2)24/h6-12,14,20H,13H2,1-5H3,(H,23,24)/t14-,20-/m1/s1
InChIKeyINBFZURTZRHYGJ-JLTOFOAXSA-N
MW401.46 g/mol
LogP3.73
Rot. Bonds9

About benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate

benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate (PubChem CID 10453671) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate
PubChem CID10453671
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Namebenzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate
SMILESCOc1cc(NC(C)=O)c(OC)c([C@H](OC)[C@@H](C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H27NO6/c1-14(22(25)29-13-16-9-7-6-8-10-16)20(27-4)18-11-17(26-3)12-19(21(18)28-5)23-15(2)24/h6-12,14,20H,13H2,1-5H3,(H,23,24)/t14-,20-/m1/s1
InChIKeyINBFZURTZRHYGJ-JLTOFOAXSA-N
XLogP3.73
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-(3-methoxynaphthalen-1-yl)carbamate
CID 23023062
benzyl 2-acetyl-3-(2,5-dimethoxyphenyl)butanoate
CID 18370526
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
benzyl N-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]carbamate
CID 139748839
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate
CID 9095588
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 24643690
N-[4-methoxy-2-(2-phenylethylamino)phenyl]acetamide
CID 75438254

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate?
The IUPAC name of benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate (CID 10453671) is benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate.
What is the SMILES notation for benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate?
The canonical SMILES for benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate is COc1cc(NC(C)=O)c(OC)c([C@H](OC)[C@@H](C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate?
The InChIKey is INBFZURTZRHYGJ-JLTOFOAXSA-N. The full InChI is InChI=1S/C22H27NO6/c1-14(22(25)29-13-16-9-7-6-8-10-16)20(27-4)18-11-17(26-3)12-19(21(18)28-5)23-15(2)24/h6-12,14,20H,13H2,1-5H3,(H,23,24)/t14-,20-/m1/s1.
What are the key properties of benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate?
benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate has a molecular weight of 401.46 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-(3-acetamido-2,5-dimethoxyphenyl)-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 10453671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).