methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate

C21H22N2O4 — CID 95154860

IUPACmethyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate
SMILESCNC(=O)c1ccc(/C=C/C(=O)N[C@@](C)(C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-21(20(26)27-3,17-7-5-4-6-8-17)23-18(24)14-11-15-9-12-16(13-10-15)19(25)22-2/h4-14H,1-3H3,(H,22,25)(H,23,24)/b14-11+/t21-/m1/s1
InChIKeyVUIQVMZRPDDEKX-QGFLDLQWSA-N
MW366.42 g/mol
LogP2.26
Rot. Bonds6

About methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate

methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate (PubChem CID 95154860) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate
PubChem CID95154860
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate
SMILESCNC(=O)c1ccc(/C=C/C(=O)N[C@@](C)(C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-21(20(26)27-3,17-7-5-4-6-8-17)23-18(24)14-11-15-9-12-16(13-10-15)19(25)22-2/h4-14H,1-3H3,(H,22,25)(H,23,24)/b14-11+/t21-/m1/s1
InChIKeyVUIQVMZRPDDEKX-QGFLDLQWSA-N
XLogP2.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate (CID 95154860) is methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate is CNC(=O)c1ccc(/C=C/C(=O)N[C@@](C)(C(=O)OC)c2ccccc2)cc1.
What is the InChIKey of methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate?
The InChIKey is VUIQVMZRPDDEKX-QGFLDLQWSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(20(26)27-3,17-7-5-4-6-8-17)23-18(24)14-11-15-9-12-16(13-10-15)19(25)22-2/h4-14H,1-3H3,(H,22,25)(H,23,24)/b14-11+/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate?
methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate has a molecular weight of 366.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 95154860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).