ethenyl (2S)-2-benzamido-3-phenylpropanoate

C18H17NO3 — CID 90679313

IUPACethenyl (2S)-2-benzamido-3-phenylpropanoate
SMILESC=COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-22-18(21)16(13-14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h2-12,16H,1,13H2,(H,19,20)/t16-/m0/s1
InChIKeyVBQMZCRMTUTMJL-INIZCTEOSA-N
MW295.34 g/mol
LogP2.71
Rot. Bonds6

About ethenyl (2S)-2-benzamido-3-phenylpropanoate

ethenyl (2S)-2-benzamido-3-phenylpropanoate (PubChem CID 90679313) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethenyl (2S)-2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Nameethenyl (2S)-2-benzamido-3-phenylpropanoate
PubChem CID90679313
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Nameethenyl (2S)-2-benzamido-3-phenylpropanoate
SMILESC=COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-22-18(21)16(13-14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h2-12,16H,1,13H2,(H,19,20)/t16-/m0/s1
InChIKeyVBQMZCRMTUTMJL-INIZCTEOSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
CID 166177288
ethyl (2S)-2-benzamido-3-(4-ethenylphenyl)propanoate
CID 135022569
N-[(2R)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464831
N-[(2S)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464830
N-[(2R)-1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]benzamide
CID 9227321
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2582585
[2-(ethylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582560
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806

Frequently Asked Questions

What is the IUPAC name of ethenyl (2S)-2-benzamido-3-phenylpropanoate?
The IUPAC name of ethenyl (2S)-2-benzamido-3-phenylpropanoate (CID 90679313) is ethenyl (2S)-2-benzamido-3-phenylpropanoate.
What is the SMILES notation for ethenyl (2S)-2-benzamido-3-phenylpropanoate?
The canonical SMILES for ethenyl (2S)-2-benzamido-3-phenylpropanoate is C=COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of ethenyl (2S)-2-benzamido-3-phenylpropanoate?
The InChIKey is VBQMZCRMTUTMJL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-22-18(21)16(13-14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h2-12,16H,1,13H2,(H,19,20)/t16-/m0/s1.
What are the key properties of ethenyl (2S)-2-benzamido-3-phenylpropanoate?
ethenyl (2S)-2-benzamido-3-phenylpropanoate has a molecular weight of 295.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2S)-2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 90679313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).