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

C28H33NO3 — CID 11743490

IUPACtert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](c1ccccc1)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO3/c1-21(23-16-10-6-11-17-23)29(20-22-14-8-5-9-15-22)25(24-18-12-7-13-19-24)26(30)27(31)32-28(2,3)4/h5-19,21,25-26,30H,20H2,1-4H3/t21-,25-,26+/m1/s1
InChIKeyIEIJEKCMEOTSIZ-QGDZQMKYSA-N
MW431.58 g/mol
LogP5.69
Rot. Bonds8

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

tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate (PubChem CID 11743490) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
PubChem CID11743490
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Nametert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](c1ccccc1)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO3/c1-21(23-16-10-6-11-17-23)29(20-22-14-8-5-9-15-22)25(24-18-12-7-13-19-24)26(30)27(31)32-28(2,3)4/h5-19,21,25-26,30H,20H2,1-4H3/t21-,25-,26+/m1/s1
InChIKeyIEIJEKCMEOTSIZ-QGDZQMKYSA-N
XLogP5.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-Benzyl-4-piperidyl) 2-hydroxy-2,2-diphenyl-acetate
CID 298395
1-Benzyl-3-pyrrolidinyl hydroxy(diphenyl)acetate
CID 380023
(1-Benzyl-3-piperidyl) 2-hydroxy-2,2-diphenyl-acetate
CID 44360205
(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, benzilate
CID 58728
2-(Dimethylamino)-2-phenylethyl hydroxy(diphenyl)acetate--hydrogen chloride (1/1)
CID 24834807
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
CID 11293421
ethyl (2R,3S)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 12174481
ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 101428408
(4-Benzylmorpholin-2-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16254823
Propan-2-yl 3-(dibenzylamino)-3-(4-fluorophenyl)propanoate
CID 102007827
methyl (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoate
CID 53681935

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate (CID 11743490) is tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](c1ccccc1)[C@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate?
The InChIKey is IEIJEKCMEOTSIZ-QGDZQMKYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-21(23-16-10-6-11-17-23)29(20-22-14-8-5-9-15-22)25(24-18-12-7-13-19-24)26(30)27(31)32-28(2,3)4/h5-19,21,25-26,30H,20H2,1-4H3/t21-,25-,26+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate?
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate has a molecular weight of 431.58 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 11743490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).