methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate

C25H27NO3 — CID 10023243

IUPACmethyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](O)[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H27NO3/c1-19(21-14-8-4-9-15-21)26(18-20-12-6-3-7-13-20)23(24(27)25(28)29-2)22-16-10-5-11-17-22/h3-17,19,23-24,27H,18H2,1-2H3/t19-,23-,24+/m1/s1
InChIKeyGOXMLUSVHPOPQJ-FOVJLYNBSA-N
MW389.50 g/mol
LogP4.53
Rot. Bonds8

About methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate

methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate (PubChem CID 10023243) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
PubChem CID10023243
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namemethyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](O)[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H27NO3/c1-19(21-14-8-4-9-15-21)26(18-20-12-6-3-7-13-20)23(24(27)25(28)29-2)22-16-10-5-11-17-22/h3-17,19,23-24,27H,18H2,1-2H3/t19-,23-,24+/m1/s1
InChIKeyGOXMLUSVHPOPQJ-FOVJLYNBSA-N
XLogP4.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate with MolForge

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Related Compounds

methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
CID 135014285
3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
CID 54257950
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
[(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate
CID 59071610
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid
CID 72949507
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate (CID 10023243) is methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate is COC(=O)[C@@H](O)[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate?
The InChIKey is GOXMLUSVHPOPQJ-FOVJLYNBSA-N. The full InChI is InChI=1S/C25H27NO3/c1-19(21-14-8-4-9-15-21)26(18-20-12-6-3-7-13-20)23(24(27)25(28)29-2)22-16-10-5-11-17-22/h3-17,19,23-24,27H,18H2,1-2H3/t19-,23-,24+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate?
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate has a molecular weight of 389.50 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 10023243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).