methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate

C24H25NO3 — CID 14130829

IUPACmethyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@H]([C@H](O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H25NO3/c1-28-24(27)22(23(26)21-15-9-4-10-16-21)25(17-19-11-5-2-6-12-19)18-20-13-7-3-8-14-20/h2-16,22-23,26H,17-18H2,1H3/t22-,23+/m0/s1
InChIKeyVRRBNDZVPICTOI-XZOQPEGZSA-N
MW375.47 g/mol
LogP3.96
Rot. Bonds8

About methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate

methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate (PubChem CID 14130829) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate
PubChem CID14130829
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Namemethyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@H]([C@H](O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H25NO3/c1-28-24(27)22(23(26)21-15-9-4-10-16-21)25(17-19-11-5-2-6-12-19)18-20-13-7-3-8-14-20/h2-16,22-23,26H,17-18H2,1H3/t22-,23+/m0/s1
InChIKeyVRRBNDZVPICTOI-XZOQPEGZSA-N
XLogP3.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
(S)-2-dibenzylamino-3-(4-hydroxyphenyl)propionic acid methyl ester
CID 57201591
2-Dibenzylamino-3-phenyl-propionic acid benzyl ester
CID 375616
Methyl 2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenylacetate
CID 44426818
Benzyl N,N-dibenzyl-L-phenylalaninate
CID 10928230
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, benzilate
CID 58728
2-(Dimethylamino)-2-phenylethyl hydroxy(diphenyl)acetate--hydrogen chloride (1/1)
CID 24834807
ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 54733847
Benzyl (2S)-2-(dibenzylamino)propanoate
CID 10904467
Ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 14824488
N,N-Dibenzyl-L-phenylalanine
CID 10980880
ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
CID 11132487

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate (CID 14130829) is methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate is COC(=O)[C@H]([C@H](O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate?
The InChIKey is VRRBNDZVPICTOI-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H25NO3/c1-28-24(27)22(23(26)21-15-9-4-10-16-21)25(17-19-11-5-2-6-12-19)18-20-13-7-3-8-14-20/h2-16,22-23,26H,17-18H2,1H3/t22-,23+/m0/s1.
What are the key properties of methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate?
methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate has a molecular weight of 375.47 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 14130829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).