propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate

C23H29NO3 — CID 15743134

IUPACpropan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate
SMILESC/C=C/[C@@H](NCc1ccccc1)[C@H](C(=O)OC(C)C)C(O)c1ccccc1
InChIInChI=1S/C23H29NO3/c1-4-11-20(24-16-18-12-7-5-8-13-18)21(23(26)27-17(2)3)22(25)19-14-9-6-10-15-19/h4-15,17,20-22,24-25H,16H2,1-3H3/b11-4+/t20-,21+,22?/m1/s1
InChIKeyYEKMYJDKVHBVHR-SWEBMEBBSA-N
MW367.49 g/mol
LogP4.02
Rot. Bonds9

About propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate

propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate (PubChem CID 15743134) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate
PubChem CID15743134
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Namepropan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate
SMILESC/C=C/[C@@H](NCc1ccccc1)[C@H](C(=O)OC(C)C)C(O)c1ccccc1
InChIInChI=1S/C23H29NO3/c1-4-11-20(24-16-18-12-7-5-8-13-18)21(23(26)27-17(2)3)22(25)19-14-9-6-10-15-19/h4-15,17,20-22,24-25H,16H2,1-3H3/b11-4+/t20-,21+,22?/m1/s1
InChIKeyYEKMYJDKVHBVHR-SWEBMEBBSA-N
XLogP4.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-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 propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate?
The IUPAC name of propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate (CID 15743134) is propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate.
What is the SMILES notation for propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate?
The canonical SMILES for propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate is C/C=C/[C@@H](NCc1ccccc1)[C@H](C(=O)OC(C)C)C(O)c1ccccc1.
What is the InChIKey of propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate?
The InChIKey is YEKMYJDKVHBVHR-SWEBMEBBSA-N. The full InChI is InChI=1S/C23H29NO3/c1-4-11-20(24-16-18-12-7-5-8-13-18)21(23(26)27-17(2)3)22(25)19-14-9-6-10-15-19/h4-15,17,20-22,24-25H,16H2,1-3H3/b11-4+/t20-,21+,22?/m1/s1.
What are the key properties of propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate?
propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate has a molecular weight of 367.49 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E,2S,3R)-3-(benzylamino)-2-[hydroxy(phenyl)methyl]hex-4-enoate is sourced from PubChem (CID 15743134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).