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

C25H33NO3 — CID 123207124

IUPACtert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate
SMILESCC=C[C@H]([C@@H](O)C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H33NO3/c1-6-13-22(23(27)24(28)29-25(3,4)5)26(18-20-14-9-7-10-15-20)19(2)21-16-11-8-12-17-21/h6-17,19,22-23,27H,18H2,1-5H3/t19-,22-,23-/m1/s1
InChIKeyUQLLWLBQRSQUDT-UEVCKROQSA-N
MW395.54 g/mol
LogP4.90
Rot. Bonds8

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

tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate (PubChem CID 123207124) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate
PubChem CID123207124
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Nametert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate
SMILESCC=C[C@H]([C@@H](O)C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H33NO3/c1-6-13-22(23(27)24(28)29-25(3,4)5)26(18-20-14-9-7-10-15-20)19(2)21-16-11-8-12-17-21/h6-17,19,22-23,27H,18H2,1-5H3/t19-,22-,23-/m1/s1
InChIKeyUQLLWLBQRSQUDT-UEVCKROQSA-N
XLogP4.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
methyl (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoate
CID 53681935
methyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoate
CID 53882501
Methyl 3-(4-fluorophenyl)-2-hydroxy-3-(1-phenylethylamino)propanoate
CID 76080648
2-[2-[2-[4-(Dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]acetic acid
CID 138694048
2-[4-(Dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid
CID 138694272
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-[2-[2-[2-[4-(Dibenzylamino)-3-fluorobutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 138695566

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate?
The IUPAC name of tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate (CID 123207124) is tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate?
The canonical SMILES for tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate is CC=C[C@H]([C@@H](O)C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate?
The InChIKey is UQLLWLBQRSQUDT-UEVCKROQSA-N. The full InChI is InChI=1S/C25H33NO3/c1-6-13-22(23(27)24(28)29-25(3,4)5)26(18-20-14-9-7-10-15-20)19(2)21-16-11-8-12-17-21/h6-17,19,22-23,27H,18H2,1-5H3/t19-,22-,23-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate?
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate has a molecular weight of 395.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxyhex-4-enoate is sourced from PubChem (CID 123207124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).