methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate

C18H21NO3 — CID 10086111

IUPACmethyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](CNCc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-22-18(21)16(17(20)15-10-6-3-7-11-15)13-19-12-14-8-4-2-5-9-14/h2-11,16-17,19-20H,12-13H2,1H3/t16-,17+/m0/s1
InChIKeyGRLGQSCFDRCFOG-DLBZAZTESA-N
MW299.37 g/mol
LogP2.30
Rot. Bonds7

About methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate

methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate (PubChem CID 10086111) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
PubChem CID10086111
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](CNCc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-22-18(21)16(17(20)15-10-6-3-7-11-15)13-19-12-14-8-4-2-5-9-14/h2-11,16-17,19-20H,12-13H2,1H3/t16-,17+/m0/s1
InChIKeyGRLGQSCFDRCFOG-DLBZAZTESA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 21395618
methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate
CID 177493381
methyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 10248295
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
CID 69109044
methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
CID 67135892
N-benzyl-2-methoxy-2-phenylethanamine
CID 55038164
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
methyl (2S,3S)-2-(diethoxyphosphorylmethyl)-3-hydroxy-3-phenylpropanoate
CID 101491715
(2S)-1-(benzylamino)propan-2-ol
CID 964914

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate (CID 10086111) is methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate is COC(=O)[C@@H](CNCc1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate?
The InChIKey is GRLGQSCFDRCFOG-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21NO3/c1-22-18(21)16(17(20)15-10-6-3-7-11-15)13-19-12-14-8-4-2-5-9-14/h2-11,16-17,19-20H,12-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate?
methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate has a molecular weight of 299.37 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 10086111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).