4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate

C21H23NO5 — CID 53355545

IUPAC4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate
SMILESCCOC(=O)[C@@H](Nc1ccccc1)[C@](O)(/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C21H23NO5/c1-3-27-19(23)18(22-17-12-8-5-9-13-17)21(25,20(24)26-2)15-14-16-10-6-4-7-11-16/h4-15,18,22,25H,3H2,1-2H3/b15-14+/t18-,21-/m1/s1
InChIKeyVMNPDWMRKOFGID-LGVADUOESA-N
MW369.42 g/mol
LogP2.65
Rot. Bonds8

About 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate

4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate (PubChem CID 53355545) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate
PubChem CID53355545
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate
SMILESCCOC(=O)[C@@H](Nc1ccccc1)[C@](O)(/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C21H23NO5/c1-3-27-19(23)18(22-17-12-8-5-9-13-17)21(25,20(24)26-2)15-14-16-10-6-4-7-11-16/h4-15,18,22,25H,3H2,1-2H3/b15-14+/t18-,21-/m1/s1
InChIKeyVMNPDWMRKOFGID-LGVADUOESA-N
XLogP2.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate
CID 53355954
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
CID 102168134
ethyl 3-anilinohexanoate
CID 10354056
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl (3S)-3-anilinopentanoate
CID 101375253
ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate
CID 162373666
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
methyl (2R)-2-anilinobutanoate
CID 51891380
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
ethyl carbamate;stilbene
CID 175156091
ethyl acetate;stilbene
CID 159556390

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate (CID 53355545) is 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate is CCOC(=O)[C@@H](Nc1ccccc1)[C@](O)(/C=C/c1ccccc1)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate?
The InChIKey is VMNPDWMRKOFGID-LGVADUOESA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-27-19(23)18(22-17-12-8-5-9-13-17)21(25,20(24)26-2)15-14-16-10-6-4-7-11-16/h4-15,18,22,25H,3H2,1-2H3/b15-14+/t18-,21-/m1/s1.
What are the key properties of 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate?
4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate has a molecular weight of 369.42 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate is sourced from PubChem (CID 53355545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).