tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate

C26H35NO4 — CID 71615397

IUPACtert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](/C=C/CCO)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO4/c1-20(22-15-9-6-10-16-22)27(19-21-13-7-5-8-14-21)23(17-11-12-18-28)24(29)25(30)31-26(2,3)4/h5-11,13-17,20,23-24,28-29H,12,18-19H2,1-4H3/b17-11+/t20-,23-,24-/m1/s1
InChIKeySDQLSNSXRAPQOB-RXMHYHKTSA-N
MW425.57 g/mol
LogP4.26
Rot. Bonds10

About tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate

tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate (PubChem CID 71615397) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate
PubChem CID71615397
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Nametert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](/C=C/CCO)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO4/c1-20(22-15-9-6-10-16-22)27(19-21-13-7-5-8-14-21)23(17-11-12-18-28)24(29)25(30)31-26(2,3)4/h5-11,13-17,20,23-24,28-29H,12,18-19H2,1-4H3/b17-11+/t20-,23-,24-/m1/s1
InChIKeySDQLSNSXRAPQOB-RXMHYHKTSA-N
XLogP4.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3S)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 12174481
ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 101428408
3-{Benzyl[(4-fluorophenyl)methyl]amino}-2-hydroxypropyl butanoate
CID 46007649
[(2S)-2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 93162711
2-[2-[2-[4-(Dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetic acid
CID 138694048
2-[2-[2-[2-[2-[4-(Dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 138694362
2-[2-[2-[2-[2-[4-(Dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 138694667
2-[2-[4-(Dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]acetic acid
CID 138695185
2-[2-[2-[2-[2-[4-(Dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 138695566
2-[2-[2-[3-(Dibenzylamino)-2-fluoropropoxy]ethoxy]ethoxy]propanoic acid
CID 138695712
2-[2-[4-(Dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]acetic acid
CID 138696203
(2S,3S)-3-(Benzyl((S)-1-phenylethyl)amino)-6,6-difluoro-2-hydroxyheptanoic acid
CID 168976182

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate?
The IUPAC name of tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate (CID 71615397) is tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate.
What is the SMILES notation for tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate?
The canonical SMILES for tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](/C=C/CCO)[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate?
The InChIKey is SDQLSNSXRAPQOB-RXMHYHKTSA-N. The full InChI is InChI=1S/C26H35NO4/c1-20(22-15-9-6-10-16-22)27(19-21-13-7-5-8-14-21)23(17-11-12-18-28)24(29)25(30)31-26(2,3)4/h5-11,13-17,20,23-24,28-29H,12,18-19H2,1-4H3/b17-11+/t20-,23-,24-/m1/s1.
What are the key properties of tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate?
tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate has a molecular weight of 425.57 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,7-dihydroxyhept-4-enoate is sourced from PubChem (CID 71615397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).