ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate

C18H21NO3 — CID 15175413

IUPACethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@H](O)[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-2-22-18(21)17(20)16(15-11-7-4-8-12-15)19-13-14-9-5-3-6-10-14/h3-12,16-17,19-20H,2,13H2,1H3/t16-,17+/m0/s1
InChIKeyODJVFEYIWAHSNV-DLBZAZTESA-N
MW299.37 g/mol
LogP2.44
Rot. Bonds7

About ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate

ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate (PubChem CID 15175413) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID15175413
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@H](O)[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-2-22-18(21)17(20)16(15-11-7-4-8-12-15)19-13-14-9-5-3-6-10-14/h3-12,16-17,19-20H,2,13H2,1H3/t16-,17+/m0/s1
InChIKeyODJVFEYIWAHSNV-DLBZAZTESA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzoyl-3-phenylisoserine, (2R,3S)-
CID 2762289
Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, methyl ester, (alphaR,betaS)-
CID 182104
(2R,3S)-3-Phenylisoserine methyl ester
CID 10176516
(2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]-5-phenylpentanamide
CID 44381941
(2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 44382028
(2S,3R)-3-amino-3-cyclohexyl-2-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
CID 44382789
(3-Hydroxy-propylamino)-phenyl-acetic acid ethyl ester
CID 649729
Ethyl (I+-R,I2S)-I2-(benzoylamino)-I+--hydroxybenzenepropanoate
CID 9883276
(R)-littorine
CID 91820147
(S)-2-((2R,3S)-3-amino-2-hydroxy-3-phenylpropanamido)-2-phenylacetic acid hydrochloride (5e)
CID 129625707
(S)-2-((2R,3S)-3-amino-2-hydroxy-3-phenylpropanamido)-3-phenylpropanoic acid hydrochloride (5f)
CID 129625708
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-acetamido-3-phenylpropanoate
CID 24980945

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate (CID 15175413) is ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate is CCOC(=O)[C@H](O)[C@@H](NCc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate?
The InChIKey is ODJVFEYIWAHSNV-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-22-18(21)17(20)16(15-11-7-4-8-12-15)19-13-14-9-5-3-6-10-14/h3-12,16-17,19-20H,2,13H2,1H3/t16-,17+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate?
ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate has a molecular weight of 299.37 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 15175413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).