benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate

C15H21NO2 — CID 162466009

IUPACbenzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate
SMILESCC/C(C(=O)OCc1ccccc1)=C(/C)C(C)N
InChIInChI=1S/C15H21NO2/c1-4-14(11(2)12(3)16)15(17)18-10-13-8-6-5-7-9-13/h5-9,12H,4,10,16H2,1-3H3/b14-11+
InChIKeyDGHQUJMNSUTCTI-SDNWHVSQSA-N
MW247.34 g/mol
LogP2.80
Rot. Bonds5

About benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate

benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate (PubChem CID 162466009) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate
PubChem CID162466009
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namebenzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate
SMILESCC/C(C(=O)OCc1ccccc1)=C(/C)C(C)N
InChIInChI=1S/C15H21NO2/c1-4-14(11(2)12(3)16)15(17)18-10-13-8-6-5-7-9-13/h5-9,12H,4,10,16H2,1-3H3/b14-11+
InChIKeyDGHQUJMNSUTCTI-SDNWHVSQSA-N
XLogP2.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (E)-4-amino-2-ethyl-3-methylpent-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

benzyl (2S)-2-aminopropanoate
CID 726858
phenylmethoxycarbonyl acetate
CID 88811715
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
CID 22822919
benzyl acetate
CID 8785
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-chloro-3-oxobutanoate
CID 10922235
benzyl 4-amino-3-methylpentanoate
CID 174893438

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate?
The IUPAC name of benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate (CID 162466009) is benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate.
What is the SMILES notation for benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate?
The canonical SMILES for benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate is CC/C(C(=O)OCc1ccccc1)=C(/C)C(C)N.
What is the InChIKey of benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate?
The InChIKey is DGHQUJMNSUTCTI-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-14(11(2)12(3)16)15(17)18-10-13-8-6-5-7-9-13/h5-9,12H,4,10,16H2,1-3H3/b14-11+.
What are the key properties of benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate?
benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate is sourced from PubChem (CID 162466009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).