methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate

C15H21NO2 — CID 146167402

IUPACmethyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate
SMILESCOC(=O)[C@@](C)(N)[C@H](C)/C=C/c1ccc(C)cc1
InChIInChI=1S/C15H21NO2/c1-11-5-8-13(9-6-11)10-7-12(2)15(3,16)14(17)18-4/h5-10,12H,16H2,1-4H3/b10-7+/t12-,15+/m1/s1
InChIKeyZLWHJDUXBHJXIC-RIQCMHEESA-N
MW247.34 g/mol
LogP2.53
Rot. Bonds4

About methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate

methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate (PubChem CID 146167402) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate
PubChem CID146167402
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate
SMILESCOC(=O)[C@@](C)(N)[C@H](C)/C=C/c1ccc(C)cc1
InChIInChI=1S/C15H21NO2/c1-11-5-8-13(9-6-11)10-7-12(2)15(3,16)14(17)18-4/h5-10,12H,16H2,1-4H3/b10-7+/t12-,15+/m1/s1
InChIKeyZLWHJDUXBHJXIC-RIQCMHEESA-N
XLogP2.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (E)-2-amino-5-phenylpent-4-enoate
CID 13635383
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
Methyl 2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate
CID 54234847
Methyl 2-amino-5-(2-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-4-enoate
CID 54365030
methyl (E)-2-amino-5-(2-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-4-enoate
CID 140410228
methyl (E)-2-amino-5-(2,4-difluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pent-4-enoate
CID 140410231
methyl (E,2S)-2-amino-2-methyl-5-phenylpent-4-enoate
CID 13179694
methyl (E,2R)-2-amino-5-phenylpent-4-enoate
CID 13635384

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate?
The IUPAC name of methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate (CID 146167402) is methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate is COC(=O)[C@@](C)(N)[C@H](C)/C=C/c1ccc(C)cc1.
What is the InChIKey of methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate?
The InChIKey is ZLWHJDUXBHJXIC-RIQCMHEESA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-5-8-13(9-6-11)10-7-12(2)15(3,16)14(17)18-4/h5-10,12H,16H2,1-4H3/b10-7+/t12-,15+/m1/s1.
What are the key properties of methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate?
methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate has a molecular weight of 247.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-2-amino-2,3-dimethyl-5-(4-methylphenyl)pent-4-enoate is sourced from PubChem (CID 146167402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).