methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C27H27NO4 — CID 10550530

IUPACmethyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N/C(C)=C\C(=O)c1ccccc1
InChIInChI=1S/C27H27NO4/c1-20(17-26(29)23-11-7-4-8-12-23)28-25(27(30)31-2)18-21-13-15-24(16-14-21)32-19-22-9-5-3-6-10-22/h3-17,25,28H,18-19H2,1-2H3/b20-17-/t25-/m0/s1
InChIKeyDDOICUKCJCTMSS-RKYDEWFRSA-N
MW429.52 g/mol
LogP4.73
Rot. Bonds10

About methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 10550530) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID10550530
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Namemethyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N/C(C)=C\C(=O)c1ccccc1
InChIInChI=1S/C27H27NO4/c1-20(17-26(29)23-11-7-4-8-12-23)28-25(27(30)31-2)18-21-13-15-24(16-14-21)32-19-22-9-5-3-6-10-22/h3-17,25,28H,18-19H2,1-2H3/b20-17-/t25-/m0/s1
InChIKeyDDOICUKCJCTMSS-RKYDEWFRSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 10550530) is methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N/C(C)=C\C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is DDOICUKCJCTMSS-RKYDEWFRSA-N. The full InChI is InChI=1S/C27H27NO4/c1-20(17-26(29)23-11-7-4-8-12-23)28-25(27(30)31-2)18-21-13-15-24(16-14-21)32-19-22-9-5-3-6-10-22/h3-17,25,28H,18-19H2,1-2H3/b20-17-/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 429.52 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 10550530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).