(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C21H23NO4 — CID 7607527

IUPAC(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCc2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO4/c1-15-4-6-18(7-5-15)14-26-21(24)16(2)22-20(23)13-10-17-8-11-19(25-3)12-9-17/h4-13,16H,14H2,1-3H3,(H,22,23)/b13-10+/t16-/m0/s1
InChIKeyICDFZOGYWDVLMX-ISBHARSQSA-N
MW353.42 g/mol
LogP3.26
Rot. Bonds7

About (4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 7607527) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID7607527
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCc2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO4/c1-15-4-6-18(7-5-15)14-26-21(24)16(2)22-20(23)13-10-17-8-11-19(25-3)12-9-17/h4-13,16H,14H2,1-3H3,(H,22,23)/b13-10+/t16-/m0/s1
InChIKeyICDFZOGYWDVLMX-ISBHARSQSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 93486677
(E)-3-(4-methoxyphenyl)-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-enamide
CID 132651003
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326528
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607597
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55440355
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42903791
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55927422
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607594

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of (4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 7607527) is (4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for (4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for (4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is ICDFZOGYWDVLMX-ISBHARSQSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15-4-6-18(7-5-15)14-26-21(24)16(2)22-20(23)13-10-17-8-11-19(25-3)12-9-17/h4-13,16H,14H2,1-3H3,(H,22,23)/b13-10+/t16-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 353.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 7607527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).