methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate

C25H27NO4 — CID 139256917

IUPACmethyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H]([C@H](O)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO4/c1-29-22-15-13-21(14-16-22)24(27)23(25(28)30-2)26(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16,23-24,27H,17-18H2,1-2H3/t23-,24+/m0/s1
InChIKeyLSKCAFDAKWVHHV-BJKOFHAPSA-N
MW405.49 g/mol
LogP3.97
Rot. Bonds9

About methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate

methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 139256917) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID139256917
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namemethyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H]([C@H](O)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO4/c1-29-22-15-13-21(14-16-22)24(27)23(25(28)30-2)26(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16,23-24,27H,17-18H2,1-2H3/t23-,24+/m0/s1
InChIKeyLSKCAFDAKWVHHV-BJKOFHAPSA-N
XLogP3.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate (CID 139256917) is methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H]([C@H](O)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is LSKCAFDAKWVHHV-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H27NO4/c1-29-22-15-13-21(14-16-22)24(27)23(25(28)30-2)26(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16,23-24,27H,17-18H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 405.49 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 139256917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).