tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate

C32H39NO3 — CID 10972947

IUPACtert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](/C=C/c1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C32H39NO3/c1-24(28-19-13-8-14-20-28)33(23-27-17-11-7-12-18-27)29(22-21-26-15-9-6-10-16-26)30(25(2)34)31(35)36-32(3,4)5/h6-22,24-25,29-30,34H,23H2,1-5H3/b22-21+/t24-,25-,29-,30-/m1/s1
InChIKeyOCAICHQXYWRFDA-TVTNBRPVSA-N
MW485.67 g/mol
LogP6.67
Rot. Bonds10

About tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate

tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate (PubChem CID 10972947) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate
PubChem CID10972947
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC Nametert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](/C=C/c1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C32H39NO3/c1-24(28-19-13-8-14-20-28)33(23-27-17-11-7-12-18-27)29(22-21-26-15-9-6-10-16-26)30(25(2)34)31(35)36-32(3,4)5/h6-22,24-25,29-30,34H,23H2,1-5H3/b22-21+/t24-,25-,29-,30-/m1/s1
InChIKeyOCAICHQXYWRFDA-TVTNBRPVSA-N
XLogP6.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate
CID 155930481
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
Ethyl 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)acetate
CID 141103109
2-Methylpropyl 3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate
CID 142616323
Ethyl 2-(dibenzylamino)-3-hydroxybutanoate
CID 14824485
1,1-Dimethylethyl (2R,3R)-2-hydroxy-3-[[(1R)-1-phenylethyl](phenylmethyl)amino]butanoate
CID 9999176
(3S,4S)-tert-Butyl 4-dibenzylamino-3-hydroxy-5-phenylpentanoate
CID 10599465
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate
CID 11255822
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949674
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 13949679
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 13949681
[(2R,3R)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] acetate
CID 53391770

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate?
The IUPAC name of tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate (CID 10972947) is tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate.
What is the SMILES notation for tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate?
The canonical SMILES for tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](/C=C/c1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](C)O.
What is the InChIKey of tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate?
The InChIKey is OCAICHQXYWRFDA-TVTNBRPVSA-N. The full InChI is InChI=1S/C32H39NO3/c1-24(28-19-13-8-14-20-28)33(23-27-17-11-7-12-18-27)29(22-21-26-15-9-6-10-16-26)30(25(2)34)31(35)36-32(3,4)5/h6-22,24-25,29-30,34H,23H2,1-5H3/b22-21+/t24-,25-,29-,30-/m1/s1.
What are the key properties of tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate?
tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate has a molecular weight of 485.67 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate is sourced from PubChem (CID 10972947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).