ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate

C19H23NO2 — CID 100975099

IUPACethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C)[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-3-22-19(21)15(2)18(17-12-8-5-9-13-17)20-14-16-10-6-4-7-11-16/h4-13,15,18,20H,3,14H2,1-2H3/t15-,18-/m1/s1
InChIKeyGBMSDOWFRSBBFR-CRAIPNDOSA-N
MW297.40 g/mol
LogP3.72
Rot. Bonds7

About ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate

ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate (PubChem CID 100975099) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
PubChem CID100975099
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nameethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C)[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-3-22-19(21)15(2)18(17-12-8-5-9-13-17)20-14-16-10-6-4-7-11-16/h4-13,15,18,20H,3,14H2,1-2H3/t15-,18-/m1/s1
InChIKeyGBMSDOWFRSBBFR-CRAIPNDOSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704
4-[(benzylamino)-phenylmethyl]heptane-3,5-dione
CID 102397500
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
2-[(benzylamino)-phenylmethyl]propanedioic acid
CID 19764581
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461
ethyl 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
CID 103600877

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate (CID 100975099) is ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate is CCOC(=O)[C@H](C)[C@@H](NCc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate?
The InChIKey is GBMSDOWFRSBBFR-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-22-19(21)15(2)18(17-12-8-5-9-13-17)20-14-16-10-6-4-7-11-16/h4-13,15,18,20H,3,14H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate?
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate has a molecular weight of 297.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 100975099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).