tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate

C25H35NO4 — CID 73293153

IUPACtert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@H](O)[C@@H](C)O
InChIInChI=1S/C25H35NO4/c1-18(21-14-10-7-11-15-21)26(17-20-12-8-6-9-13-20)22(24(29)19(2)27)16-23(28)30-25(3,4)5/h6-15,18-19,22,24,27,29H,16-17H2,1-5H3/t18-,19-,22+,24-/m1/s1
InChIKeyRQKHAELRIQUIHX-WDOIYZOTSA-N
MW413.56 g/mol
LogP4.09
Rot. Bonds9

About tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate

tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate (PubChem CID 73293153) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
PubChem CID73293153
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Nametert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@H](O)[C@@H](C)O
InChIInChI=1S/C25H35NO4/c1-18(21-14-10-7-11-15-21)26(17-20-12-8-6-9-13-20)22(24(29)19(2)27)16-23(28)30-25(3,4)5/h6-15,18-19,22,24,27,29H,16-17H2,1-5H3/t18-,19-,22+,24-/m1/s1
InChIKeyRQKHAELRIQUIHX-WDOIYZOTSA-N
XLogP4.09
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]acetate
CID 11736792
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate
CID 168976236
1,1-Dimethylethyl (2R,3R)-2-hydroxy-3-[[(1R)-1-phenylethyl](phenylmethyl)amino]butanoate
CID 9999176
tert-butyl (3S,4R,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 10573788
methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate
CID 11021722
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 11743490
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate?
The IUPAC name of tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate (CID 73293153) is tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate.
What is the SMILES notation for tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate?
The canonical SMILES for tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@H](O)[C@@H](C)O.
What is the InChIKey of tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate?
The InChIKey is RQKHAELRIQUIHX-WDOIYZOTSA-N. The full InChI is InChI=1S/C25H35NO4/c1-18(21-14-10-7-11-15-21)26(17-20-12-8-6-9-13-20)22(24(29)19(2)27)16-23(28)30-25(3,4)5/h6-15,18-19,22,24,27,29H,16-17H2,1-5H3/t18-,19-,22+,24-/m1/s1.
What are the key properties of tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate?
tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate has a molecular weight of 413.56 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate is sourced from PubChem (CID 73293153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).