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

C23H27NO5 — CID 53355954

IUPAC4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate
SMILESCOC(=O)[C@@](O)(/C=C/c1ccccc1)[C@@H](Nc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO5/c1-22(2,3)29-20(25)19(24-18-13-9-6-10-14-18)23(27,21(26)28-4)16-15-17-11-7-5-8-12-17/h5-16,19,24,27H,1-4H3/b16-15+/t19-,23+/m0/s1
InChIKeyJZRBOEFWQWBVDZ-YJFHSFOWSA-N
MW397.47 g/mol
LogP3.43
Rot. Bonds7

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

4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate (PubChem CID 53355954) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate
PubChem CID53355954
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate
SMILESCOC(=O)[C@@](O)(/C=C/c1ccccc1)[C@@H](Nc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO5/c1-22(2,3)29-20(25)19(24-18-13-9-6-10-14-18)23(27,21(26)28-4)16-15-17-11-7-5-8-12-17/h5-16,19,24,27H,1-4H3/b16-15+/t19-,23+/m0/s1
InChIKeyJZRBOEFWQWBVDZ-YJFHSFOWSA-N
XLogP3.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-O-ethyl 1-O-methyl (2R,3S)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate
CID 53355545
1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate
CID 138453468
2-anilino-3,3-dimethylbutanamide
CID 61324562
4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid
CID 141045738
methyl 2,2-dimethylpropanoate;styrene
CID 144999518
[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate
CID 102379115
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate
CID 138964270

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate (CID 53355954) is 4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate is COC(=O)[C@@](O)(/C=C/c1ccccc1)[C@@H](Nc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate?
The InChIKey is JZRBOEFWQWBVDZ-YJFHSFOWSA-N. The full InChI is InChI=1S/C23H27NO5/c1-22(2,3)29-20(25)19(24-18-13-9-6-10-14-18)23(27,21(26)28-4)16-15-17-11-7-5-8-12-17/h5-16,19,24,27H,1-4H3/b16-15+/t19-,23+/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate?
4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate has a molecular weight of 397.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate is sourced from PubChem (CID 53355954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).