[(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate

C20H23NO2 — CID 100926536

IUPAC[(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate
SMILESC[C@H](/C=C/C(=O)O[C@@H](C)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-16(21-15-18-9-5-3-6-10-18)13-14-20(22)23-17(2)19-11-7-4-8-12-19/h3-14,16-17,21H,15H2,1-2H3/b14-13+/t16-,17+/m1/s1
InChIKeyWRYDJZQVVHKKPC-KGWAOHPJSA-N
MW309.41 g/mol
LogP4.03
Rot. Bonds7

About [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate

[(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate (PubChem CID 100926536) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate
PubChem CID100926536
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name[(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate
SMILESC[C@H](/C=C/C(=O)O[C@@H](C)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-16(21-15-18-9-5-3-6-10-18)13-14-20(22)23-17(2)19-11-7-4-8-12-19/h3-14,16-17,21H,15H2,1-2H3/b14-13+/t16-,17+/m1/s1
InChIKeyWRYDJZQVVHKKPC-KGWAOHPJSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)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

Related Compounds

(4R)-4-(benzylamino)pent-2-enoic acid
CID 70864583
(4S)-4-(benzylamino)pent-2-enoic acid
CID 70864574
N-benzylpent-3-en-2-amine
CID 71339896
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
CID 67579061
1-phenylethyl prop-2-enoate
CID 175321764
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1-(benzylamino)ethyl prop-2-enoate;hydrobromide
CID 175525359
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate?
The IUPAC name of [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate (CID 100926536) is [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate.
What is the SMILES notation for [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate?
The canonical SMILES for [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate is C[C@H](/C=C/C(=O)O[C@@H](C)c1ccccc1)NCc1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate?
The InChIKey is WRYDJZQVVHKKPC-KGWAOHPJSA-N. The full InChI is InChI=1S/C20H23NO2/c1-16(21-15-18-9-5-3-6-10-18)13-14-20(22)23-17(2)19-11-7-4-8-12-19/h3-14,16-17,21H,15H2,1-2H3/b14-13+/t16-,17+/m1/s1.
What are the key properties of [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate?
[(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate has a molecular weight of 309.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate is sourced from PubChem (CID 100926536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).