tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate

C29H49NO3 — CID 11539858

IUPACtert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(31)27(28(32)33-29(2,3)4)30-24-25-21-18-17-19-22-25/h17-23,26-27,30-31H,5-16,24H2,1-4H3/b23-20+/t26-,27-/m1/s1
InChIKeyXPPMMKNYQRSILJ-XONXXHEVSA-N
MW459.72 g/mol
LogP7.10
Rot. Bonds18

About tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate

tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate (PubChem CID 11539858) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate
PubChem CID11539858
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Nametert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(31)27(28(32)33-29(2,3)4)30-24-25-21-18-17-19-22-25/h17-23,26-27,30-31H,5-16,24H2,1-4H3/b23-20+/t26-,27-/m1/s1
InChIKeyXPPMMKNYQRSILJ-XONXXHEVSA-N
XLogP7.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate?
The IUPAC name of tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate (CID 11539858) is tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate.
What is the SMILES notation for tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate?
The canonical SMILES for tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate?
The InChIKey is XPPMMKNYQRSILJ-XONXXHEVSA-N. The full InChI is InChI=1S/C29H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(31)27(28(32)33-29(2,3)4)30-24-25-21-18-17-19-22-25/h17-23,26-27,30-31H,5-16,24H2,1-4H3/b23-20+/t26-,27-/m1/s1.
What are the key properties of tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate?
tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate has a molecular weight of 459.72 g/mol, XLogP of 7.10, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2R,3R)-2-(benzylamino)-3-hydroxyoctadec-4-enoate is sourced from PubChem (CID 11539858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).