ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate

C22H27NO4 — CID 122383757

IUPACethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O)[C@@H](COCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C22H27NO4/c1-2-27-22(25)14-13-21(24)20(23-15-18-9-5-3-6-10-18)17-26-16-19-11-7-4-8-12-19/h3-14,20-21,23-24H,2,15-17H2,1H3/b14-13+/t20-,21-/m1/s1
InChIKeyVNCUPAVQJLYALZ-SVKRATOZSA-N
MW369.46 g/mol
LogP2.84
Rot. Bonds11

About ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate

ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate (PubChem CID 122383757) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate
PubChem CID122383757
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O)[C@@H](COCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C22H27NO4/c1-2-27-22(25)14-13-21(24)20(23-15-18-9-5-3-6-10-18)17-26-16-19-11-7-4-8-12-19/h3-14,20-21,23-24H,2,15-17H2,1H3/b14-13+/t20-,21-/m1/s1
InChIKeyVNCUPAVQJLYALZ-SVKRATOZSA-N
XLogP2.84
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate (CID 122383757) is ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate is CCOC(=O)/C=C/[C@@H](O)[C@@H](COCc1ccccc1)NCc1ccccc1.
What is the InChIKey of ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate?
The InChIKey is VNCUPAVQJLYALZ-SVKRATOZSA-N. The full InChI is InChI=1S/C22H27NO4/c1-2-27-22(25)14-13-21(24)20(23-15-18-9-5-3-6-10-18)17-26-16-19-11-7-4-8-12-19/h3-14,20-21,23-24H,2,15-17H2,1H3/b14-13+/t20-,21-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate?
ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate has a molecular weight of 369.46 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate is sourced from PubChem (CID 122383757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).