methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate

C21H25NO2 — CID 59990290

IUPACmethyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
SMILESC=CCCN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H25NO2/c1-3-4-15-22(17-19-13-9-6-10-14-19)20(21(23)24-2)16-18-11-7-5-8-12-18/h3,5-14,20H,1,4,15-17H2,2H3/t20-/m0/s1
InChIKeyHFDXWHPSHBBVEN-FQEVSTJZSA-N
MW323.44 g/mol
LogP3.85
Rot. Bonds9

About methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate

methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate (PubChem CID 59990290) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
PubChem CID59990290
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namemethyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
SMILESC=CCCN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H25NO2/c1-3-4-15-22(17-19-13-9-6-10-14-19)20(21(23)24-2)16-18-11-7-5-8-12-18/h3,5-14,20H,1,4,15-17H2,2H3/t20-/m0/s1
InChIKeyHFDXWHPSHBBVEN-FQEVSTJZSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
bis[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-oxophosphanium
CID 15499310
2-methoxyethyl (2R)-2-[bis(prop-2-enyl)amino]-3-phenylpropanoate
CID 5325992
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
CID 154641512
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
methyl (2S)-2-[benzyl(phenylsulfanyl)amino]hept-6-enoate
CID 102329937
methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate
CID 10651215
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one
CID 134887103

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate (CID 59990290) is methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate is C=CCCN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate?
The InChIKey is HFDXWHPSHBBVEN-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-4-15-22(17-19-13-9-6-10-14-19)20(21(23)24-2)16-18-11-7-5-8-12-18/h3,5-14,20H,1,4,15-17H2,2H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate has a molecular weight of 323.44 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 59990290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).