methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate

C19H21NO2 — CID 170568291

IUPACmethyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO2/c1-14-3-5-15(6-4-14)7-8-16-9-11-17(12-10-16)13-18(20)19(21)22-2/h3-12,18H,13,20H2,1-2H3/b8-7+/t18-/m0/s1
InChIKeyXYUMWTWJWZETGI-DVBCCOPCSA-N
MW295.38 g/mol
LogP3.21
Rot. Bonds5

About methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate

methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate (PubChem CID 170568291) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate
PubChem CID170568291
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namemethyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO2/c1-14-3-5-15(6-4-14)7-8-16-9-11-17(12-10-16)13-18(20)19(21)22-2/h3-12,18H,13,20H2,1-2H3/b8-7+/t18-/m0/s1
InChIKeyXYUMWTWJWZETGI-DVBCCOPCSA-N
XLogP3.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
CID 87405102
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-2-amino-3-(4-isocyanophenyl)propanoate
CID 123478698
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
methyl 2-aminooxy-3-(4-methylphenyl)propanoate
CID 163416905
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate (CID 170568291) is methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(/C=C/c2ccc(C)cc2)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate?
The InChIKey is XYUMWTWJWZETGI-DVBCCOPCSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14-3-5-15(6-4-14)7-8-16-9-11-17(12-10-16)13-18(20)19(21)22-2/h3-12,18H,13,20H2,1-2H3/b8-7+/t18-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate?
methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate has a molecular weight of 295.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate is sourced from PubChem (CID 170568291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).