methyl (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate

C21H22N2O4 — CID 97464326

IUPACmethyl (2S)-2-[[(Z)-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-/m0/s1
InChIKeyVUIQVMZRPDDEKX-SZRHCGQDSA-N
MW366.42 g/mol
LogP2.26
Rot. Bonds6

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

methyl (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate (PubChem CID 97464326) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate
PubChem CID97464326
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (2S)-2-[[(Z)-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-/m0/s1
InChIKeyVUIQVMZRPDDEKX-SZRHCGQDSA-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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Related Compounds

methyl (2R)-2-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate
CID 95154860
4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
CID 134941403
4-[(E)-2-bromoethenyl]-N-methylbenzamide
CID 165471194
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 923514
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
N-methyl-4-[(E)-3-oxo-3-[2-(pyridine-2-carbonyl)hydrazinyl]prop-1-enyl]benzamide
CID 46556732
4-[(E)-3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134061962
N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide
CID 134002494
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
(E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-phenylprop-2-enamide
CID 110002768

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate (CID 97464326) is methyl (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(Z)-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 (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate?
The InChIKey is VUIQVMZRPDDEKX-SZRHCGQDSA-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-/m0/s1.
What are the key properties of methyl (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate?
methyl (2S)-2-[[(Z)-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 (2S)-2-[[(Z)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 97464326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).