benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate

C21H25NO2 — CID 11067278

IUPACbenzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate
SMILESC=CCCN(CC(=O)OCc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-4-15-22(18(2)20-13-9-6-10-14-20)16-21(23)24-17-19-11-7-5-8-12-19/h3,5-14,18H,1,4,15-17H2,2H3/t18-/m0/s1
InChIKeyZNPLWKSFSHQMSP-SFHVURJKSA-N
MW323.44 g/mol
LogP4.37
Rot. Bonds9

About benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate

benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate (PubChem CID 11067278) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate
PubChem CID11067278
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namebenzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate
SMILESC=CCCN(CC(=O)OCc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-4-15-22(18(2)20-13-9-6-10-14-20)16-21(23)24-17-19-11-7-5-8-12-19/h3,5-14,18H,1,4,15-17H2,2H3/t18-/m0/s1
InChIKeyZNPLWKSFSHQMSP-SFHVURJKSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate 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

4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-1-piperazineacetic acid methyl ester
CID 10300825
4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-1-piperazineacetic acid
CID 10141196
[(2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-phenyl-morpholin-4-yl]-acetic acid methyl ester
CID 10648288
2-Dibenzylamino-3-phenyl-propionic acid benzyl ester
CID 375616
1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981225
tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
CID 981230
Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981233
(2R,3S)-(-)-N-Z-6-oxo-2,3-diphenylmorpholine
CID 981238
Benzyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 3902786
tert-Butyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 4533742
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
2-[4-[(1R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]piperazin-1-yl]acetic acid
CID 44358323

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate?
The IUPAC name of benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate (CID 11067278) is benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate.
What is the SMILES notation for benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate?
The canonical SMILES for benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate is C=CCCN(CC(=O)OCc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate?
The InChIKey is ZNPLWKSFSHQMSP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-4-15-22(18(2)20-13-9-6-10-14-20)16-21(23)24-17-19-11-7-5-8-12-19/h3,5-14,18H,1,4,15-17H2,2H3/t18-/m0/s1.
What are the key properties of benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate?
benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate has a molecular weight of 323.44 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[but-3-enyl-[(1S)-1-phenylethyl]amino]acetate is sourced from PubChem (CID 11067278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).