[(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate

C29H33NO3 — CID 11539521

IUPAC[(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO3/c1-2-3-19-29(32)33-23-28(31)27(20-24-13-7-4-8-14-24)30(21-25-15-9-5-10-16-25)22-26-17-11-6-12-18-26/h3-19,27-28,31H,2,20-23H2,1H3/b19-3+/t27-,28+/m0/s1
InChIKeyNYEZVINCEJVQNO-OTVSBJOASA-N
MW443.59 g/mol
LogP5.17
Rot. Bonds12

About [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate

[(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate (PubChem CID 11539521) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate
PubChem CID11539521
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name[(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO3/c1-2-3-19-29(32)33-23-28(31)27(20-24-13-7-4-8-14-24)30(21-25-15-9-5-10-16-25)22-26-17-11-6-12-18-26/h3-19,27-28,31H,2,20-23H2,1H3/b19-3+/t27-,28+/m0/s1
InChIKeyNYEZVINCEJVQNO-OTVSBJOASA-N
XLogP5.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate?
The IUPAC name of [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate (CID 11539521) is [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate.
What is the SMILES notation for [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate?
The canonical SMILES for [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate is CC/C=C/C(=O)OC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate?
The InChIKey is NYEZVINCEJVQNO-OTVSBJOASA-N. The full InChI is InChI=1S/C29H33NO3/c1-2-3-19-29(32)33-23-28(31)27(20-24-13-7-4-8-14-24)30(21-25-15-9-5-10-16-25)22-26-17-11-6-12-18-26/h3-19,27-28,31H,2,20-23H2,1H3/b19-3+/t27-,28+/m0/s1.
What are the key properties of [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate?
[(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate has a molecular weight of 443.59 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] (E)-pent-2-enoate is sourced from PubChem (CID 11539521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).