methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate

C13H17NO2 — CID 13179694

IUPACmethyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate
SMILESCOC(=O)[C@@](C)(N)C/C=C/c1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(14,12(15)16-2)10-6-9-11-7-4-3-5-8-11/h3-9H,10,14H2,1-2H3/b9-6+/t13-/m0/s1
InChIKeyFLPOIMUZOFWINM-PPGNKHEKSA-N
MW219.28 g/mol
LogP1.98
Rot. Bonds4

About methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate

methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate (PubChem CID 13179694) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate
PubChem CID13179694
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate
SMILESCOC(=O)[C@@](C)(N)C/C=C/c1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(14,12(15)16-2)10-6-9-11-7-4-3-5-8-11/h3-9H,10,14H2,1-2H3/b9-6+/t13-/m0/s1
InChIKeyFLPOIMUZOFWINM-PPGNKHEKSA-N
XLogP1.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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 (E)-2-amino-5-phenylpent-4-enoate
CID 13635383
Ethyl 2-amino-2-methyl-3-phenylpropanoate
CID 13860313
(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 (E)-2-methyl-5-phenylpent-4-enoate
CID 13308267

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate (CID 13179694) is methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate is COC(=O)[C@@](C)(N)C/C=C/c1ccccc1.
What is the InChIKey of methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate?
The InChIKey is FLPOIMUZOFWINM-PPGNKHEKSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(14,12(15)16-2)10-6-9-11-7-4-3-5-8-11/h3-9H,10,14H2,1-2H3/b9-6+/t13-/m0/s1.
What are the key properties of methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate?
methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate has a molecular weight of 219.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate is sourced from PubChem (CID 13179694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).