tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate

C29H39NO3 — CID 135032793

IUPACtert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate
SMILESC=CCC[C@@H]([C@H](C(=O)OC(C)(C)C)[C@H](O)C=C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C29H39NO3/c1-7-9-20-25(27(26(31)8-2)28(32)33-29(4,5)6)30(21-23-16-12-10-13-17-23)22(3)24-18-14-11-15-19-24/h7-8,10-19,22,25-27,31H,1-2,9,20-21H2,3-6H3/t22-,25-,26+,27-/m0/s1
InChIKeyBJUISQVKRLIPTN-IXDWGBGWSA-N
MW449.64 g/mol
LogP6.09
Rot. Bonds12

About tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate (PubChem CID 135032793) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate
PubChem CID135032793
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Nametert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate
SMILESC=CCC[C@@H]([C@H](C(=O)OC(C)(C)C)[C@H](O)C=C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C29H39NO3/c1-7-9-20-25(27(26(31)8-2)28(32)33-29(4,5)6)30(21-23-16-12-10-13-17-23)22(3)24-18-14-11-15-19-24/h7-8,10-19,22,25-27,31H,1-2,9,20-21H2,3-6H3/t22-,25-,26+,27-/m0/s1
InChIKeyBJUISQVKRLIPTN-IXDWGBGWSA-N
XLogP6.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 563051
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 10716471
cis-tert-butyl (1R,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10407376
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
Diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate
CID 54312647
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate
CID 118446199
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6,6-difluoro-2-hydroxyheptanoate
CID 168976236
Ethyl 2-(dibenzylamino)-3-hydroxybutanoate
CID 14824485
1,1-Dimethylethyl (2R,3R)-2-hydroxy-3-[[(1R)-1-phenylethyl](phenylmethyl)amino]butanoate
CID 9999176
trans-tert-butyl (1R,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate
CID 10430692
tert-butyl (3S,4R,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 10573788

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate?
The IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate (CID 135032793) is tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate?
The canonical SMILES for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate is C=CCC[C@@H]([C@H](C(=O)OC(C)(C)C)[C@H](O)C=C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate?
The InChIKey is BJUISQVKRLIPTN-IXDWGBGWSA-N. The full InChI is InChI=1S/C29H39NO3/c1-7-9-20-25(27(26(31)8-2)28(32)33-29(4,5)6)30(21-23-16-12-10-13-17-23)22(3)24-18-14-11-15-19-24/h7-8,10-19,22,25-27,31H,1-2,9,20-21H2,3-6H3/t22-,25-,26+,27-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate?
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate has a molecular weight of 449.64 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate is sourced from PubChem (CID 135032793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).