tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate

C29H39NO2 — CID 135033167

IUPACtert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
SMILESC=CCC[C@@H]([C@@H](CC=C)C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C29H39NO2/c1-7-9-21-27(26(16-8-2)28(31)32-29(4,5)6)30(22-24-17-12-10-13-18-24)23(3)25-19-14-11-15-20-25/h7-8,10-15,17-20,23,26-27H,1-2,9,16,21-22H2,3-6H3/t23-,26+,27-/m0/s1
InChIKeyWDKMRBGZZFCBML-RNJDCESWSA-N
MW433.64 g/mol
LogP7.12
Rot. Bonds12

About tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate

tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate (PubChem CID 135033167) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
PubChem CID135033167
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Nametert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
SMILESC=CCC[C@@H]([C@@H](CC=C)C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C29H39NO2/c1-7-9-21-27(26(16-8-2)28(31)32-29(4,5)6)30(22-24-17-12-10-13-18-24)23(3)25-19-14-11-15-20-25/h7-8,10-15,17-20,23,26-27H,1-2,9,16,21-22H2,3-6H3/t23-,26+,27-/m0/s1
InChIKeyWDKMRBGZZFCBML-RNJDCESWSA-N
XLogP7.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
(4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 24874016
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
(2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol
CID 135032794
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
CID 11784210
(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
CID 10364549
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
CID 135405833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate?
The IUPAC name of tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate (CID 135033167) is tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate?
The canonical SMILES for tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate is C=CCC[C@@H]([C@@H](CC=C)C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate?
The InChIKey is WDKMRBGZZFCBML-RNJDCESWSA-N. The full InChI is InChI=1S/C29H39NO2/c1-7-9-21-27(26(16-8-2)28(31)32-29(4,5)6)30(22-24-17-12-10-13-18-24)23(3)25-19-14-11-15-20-25/h7-8,10-15,17-20,23,26-27H,1-2,9,16,21-22H2,3-6H3/t23-,26+,27-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate?
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate has a molecular weight of 433.64 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate is sourced from PubChem (CID 135033167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).