tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C28H39NO6 — CID 139093778

IUPACtert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO6/c1-19(21-15-11-8-12-16-21)29(17-20-13-9-7-10-14-20)23(24(31)26(32)35-27(2,3)4)25-22(18-30)33-28(5,6)34-25/h7-16,19,22-25,30-31H,17-18H2,1-6H3/t19-,22-,23+,24-,25+/m0/s1
InChIKeyDERKHWIIQFJNJE-WLXSAPIGSA-N
MW485.62 g/mol
LogP3.83
Rot. Bonds9

About tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 139093778) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID139093778
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Nametert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO)[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO6/c1-19(21-15-11-8-12-16-21)29(17-20-13-9-7-10-14-20)23(24(31)26(32)35-27(2,3)4)25-22(18-30)33-28(5,6)34-25/h7-16,19,22-25,30-31H,17-18H2,1-6H3/t19-,22-,23+,24-,25+/m0/s1
InChIKeyDERKHWIIQFJNJE-WLXSAPIGSA-N
XLogP3.83
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate with MolForge

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Related Compounds

tert-butyl (3S,4R,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 10573788
L-2-(1,2:5,6-di-O-isopropylidene-alpha-D-allofuranos-3-yl) dibenzyl-tert-butyle glycinate
CID 10951929
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 12113505
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25216386
(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one
CID 53253636
tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate
CID 53305688
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172508
tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 73293153
2-Benzyl-3-(5-hydroxy-2-methyl[1,3]dioxan-4-yl)-5-(1-hydroxy-2-methylpropyl)isoxazolidine-5-carboxylic acid methyl ester
CID 73802162
methyl (5R)-5-[(1S,2S)-2-(benzhydrylamino)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134966805

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 139093778) is tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]([C@@H]1OC(C)(C)O[C@H]1CO)[C@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is DERKHWIIQFJNJE-WLXSAPIGSA-N. The full InChI is InChI=1S/C28H39NO6/c1-19(21-15-11-8-12-16-21)29(17-20-13-9-7-10-14-20)23(24(31)26(32)35-27(2,3)4)25-22(18-30)33-28(5,6)34-25/h7-16,19,22-25,30-31H,17-18H2,1-6H3/t19-,22-,23+,24-,25+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 485.62 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 139093778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).