2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

C23H23NO5 — CID 8578888

IUPAC2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESCc1ccc(OCCOC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIInChI=1S/C23H23NO5/c1-17-9-11-19(12-10-17)27-14-15-29-23(26)20(16-18-6-3-2-4-7-18)24-22(25)21-8-5-13-28-21/h2-13,20H,14-16H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyZCIJEUPAZYXNSN-FQEVSTJZSA-N
MW393.44 g/mol
LogP3.55
Rot. Bonds9

About 2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 8578888) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID8578888
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESCc1ccc(OCCOC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIInChI=1S/C23H23NO5/c1-17-9-11-19(12-10-17)27-14-15-29-23(26)20(16-18-6-3-2-4-7-18)24-22(25)21-8-5-13-28-21/h2-13,20H,14-16H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyZCIJEUPAZYXNSN-FQEVSTJZSA-N
XLogP3.55
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylphenoxy)ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55316536
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7030612
3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 78772298
N-[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 2207439
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578880
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578883
[(E)-but-2-enyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55936409
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567017
[2-oxo-2-(propylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567045
3-pyridin-3-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 78772681
ethyl (2R)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)propanoate
CID 66813442

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 8578888) is 2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is Cc1ccc(OCCOC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is ZCIJEUPAZYXNSN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23NO5/c1-17-9-11-19(12-10-17)27-14-15-29-23(26)20(16-18-6-3-2-4-7-18)24-22(25)21-8-5-13-28-21/h2-13,20H,14-16H2,1H3,(H,24,25)/t20-/m0/s1.
What are the key properties of 2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 393.44 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 8578888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).