ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate

C20H20ClNO3 — CID 26165761

IUPACethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO3/c1-2-25-20(24)18(14-16-6-4-3-5-7-16)22-19(23)13-10-15-8-11-17(21)12-9-15/h3-13,18H,2,14H2,1H3,(H,22,23)/b13-10+/t18-/m0/s1
InChIKeyGJCJJFSIUNFDHQ-HGZMWJMZSA-N
MW357.84 g/mol
LogP3.64
Rot. Bonds7

About ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 26165761) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID26165761
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Nameethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO3/c1-2-25-20(24)18(14-16-6-4-3-5-7-16)22-19(23)13-10-15-8-11-17(21)12-9-15/h3-13,18H,2,14H2,1H3,(H,22,23)/b13-10+/t18-/m0/s1
InChIKeyGJCJJFSIUNFDHQ-HGZMWJMZSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate (CID 26165761) is ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is GJCJJFSIUNFDHQ-HGZMWJMZSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-2-25-20(24)18(14-16-6-4-3-5-7-16)22-19(23)13-10-15-8-11-17(21)12-9-15/h3-13,18H,2,14H2,1H3,(H,22,23)/b13-10+/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 357.84 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 26165761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).