methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate

C22H27NO2 — CID 164887967

IUPACmethyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](C(C)C)N(C/C=C/c1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-18(2)21(22(24)25-3)23(17-20-13-8-5-9-14-20)16-10-15-19-11-6-4-7-12-19/h4-15,18,21H,16-17H2,1-3H3/b15-10+/t21-/m1/s1
InChIKeyWDMSXJPLOSMWJW-XISXUPMFSA-N
MW337.46 g/mol
LogP4.40
Rot. Bonds8

About methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate

methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate (PubChem CID 164887967) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
PubChem CID164887967
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Namemethyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](C(C)C)N(C/C=C/c1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-18(2)21(22(24)25-3)23(17-20-13-8-5-9-14-20)16-10-15-19-11-6-4-7-12-19/h4-15,18,21H,16-17H2,1-3H3/b15-10+/t21-/m1/s1
InChIKeyWDMSXJPLOSMWJW-XISXUPMFSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
(4S)-4-(dibenzylamino)-5-methylhexan-3-one
CID 14934525
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate
CID 101112778
dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
CID 57271011
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
CID 102485745
(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one
CID 118184134
methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate
CID 11645787
2-[benzyl(ethyl)amino]-3-methylbutanamide
CID 82041322
ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate
CID 118184135

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate (CID 164887967) is methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate is COC(=O)[C@@H](C(C)C)N(C/C=C/c1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate?
The InChIKey is WDMSXJPLOSMWJW-XISXUPMFSA-N. The full InChI is InChI=1S/C22H27NO2/c1-18(2)21(22(24)25-3)23(17-20-13-8-5-9-14-20)16-10-15-19-11-6-4-7-12-19/h4-15,18,21H,16-17H2,1-3H3/b15-10+/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate?
methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate has a molecular weight of 337.46 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate is sourced from PubChem (CID 164887967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).