methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate

C16H21NO2 — CID 134970047

IUPACmethyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
SMILESC/C=C/C[C@@](N)(C/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C16H21NO2/c1-3-4-12-16(17,15(18)19-2)13-8-11-14-9-6-5-7-10-14/h3-11H,12-13,17H2,1-2H3/b4-3+,11-8+/t16-/m1/s1
InChIKeyYIGMLDJEYDKKCQ-DNPPOBDSSA-N
MW259.35 g/mol
LogP2.93
Rot. Bonds6

About methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate

methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate (PubChem CID 134970047) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
PubChem CID134970047
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
SMILESC/C=C/C[C@@](N)(C/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C16H21NO2/c1-3-4-12-16(17,15(18)19-2)13-8-11-14-9-6-5-7-10-14/h3-11H,12-13,17H2,1-2H3/b4-3+,11-8+/t16-/m1/s1
InChIKeyYIGMLDJEYDKKCQ-DNPPOBDSSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate with MolForge

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Related Compounds

Methyl 2-amino-2-methyl-3-phenylpropanoate
CID 568302
(E)-2-amino-2-methyl-4-phenylbut-3-enoic acid
CID 5458756
Methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (E)-2-amino-5-phenylpent-4-enoate
CID 13635383
(E,2S)-2-amino-5-(2-fluorophenyl)-2-methylpent-4-enoic acid
CID 135045378
(E,2S)-2-amino-5-(4-fluorophenyl)-2-methylpent-4-enoic acid
CID 135045474
(E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid
CID 135045602
methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate
CID 146167422
methyl (E,2S)-2-amino-5-(4-fluorophenyl)-2-methyl-3-methylidenepent-4-enoate
CID 164673302
tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate
CID 166440331
tert-butyl (E,2R,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate
CID 166440582
methyl (2R)-2-amino-5-phenylpent-4-ynoate
CID 13635388

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate?
The IUPAC name of methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate (CID 134970047) is methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate.
What is the SMILES notation for methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate?
The canonical SMILES for methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate is C/C=C/C[C@@](N)(C/C=C/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate?
The InChIKey is YIGMLDJEYDKKCQ-DNPPOBDSSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-4-12-16(17,15(18)19-2)13-8-11-14-9-6-5-7-10-14/h3-11H,12-13,17H2,1-2H3/b4-3+,11-8+/t16-/m1/s1.
What are the key properties of methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate?
methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate has a molecular weight of 259.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-amino-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate is sourced from PubChem (CID 134970047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).