methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate

C21H27NO5 — CID 11773189

IUPACmethyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate
SMILESCOC(=O)[C@](COCc1ccccc1)(NCc1ccc(OC)cc1)[C@@H](C)O
InChIInChI=1S/C21H27NO5/c1-16(23)21(20(24)26-3,15-27-14-18-7-5-4-6-8-18)22-13-17-9-11-19(25-2)12-10-17/h4-12,16,22-23H,13-15H2,1-3H3/t16-,21-/m1/s1
InChIKeyYNKYNRMRPRBVGZ-IIBYNOLFSA-N
MW373.45 g/mol
LogP2.29
Rot. Bonds10

About methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate

methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate (PubChem CID 11773189) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate
PubChem CID11773189
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namemethyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate
SMILESCOC(=O)[C@](COCc1ccccc1)(NCc1ccc(OC)cc1)[C@@H](C)O
InChIInChI=1S/C21H27NO5/c1-16(23)21(20(24)26-3,15-27-14-18-7-5-4-6-8-18)22-13-17-9-11-19(25-2)12-10-17/h4-12,16,22-23H,13-15H2,1-3H3/t16-,21-/m1/s1
InChIKeyYNKYNRMRPRBVGZ-IIBYNOLFSA-N
XLogP2.29
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate?
The IUPAC name of methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate (CID 11773189) is methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate.
What is the SMILES notation for methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate?
The canonical SMILES for methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate is COC(=O)[C@](COCc1ccccc1)(NCc1ccc(OC)cc1)[C@@H](C)O.
What is the InChIKey of methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate?
The InChIKey is YNKYNRMRPRBVGZ-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H27NO5/c1-16(23)21(20(24)26-3,15-27-14-18-7-5-4-6-8-18)22-13-17-9-11-19(25-2)12-10-17/h4-12,16,22-23H,13-15H2,1-3H3/t16-,21-/m1/s1.
What are the key properties of methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate?
methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate has a molecular weight of 373.45 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-2-(phenylmethoxymethyl)butanoate is sourced from PubChem (CID 11773189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).