methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate

C20H23NO2 — CID 139043646

IUPACmethyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate
SMILESC/C=C/[C@H](C)[C@](Nc1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C20H23NO2/c1-4-11-16(2)20(19(22)23-3,17-12-7-5-8-13-17)21-18-14-9-6-10-15-18/h4-16,21H,1-3H3/b11-4+/t16-,20+/m0/s1
InChIKeyLCCOOPULZLNKGG-LWABPJBXSA-N
MW309.41 g/mol
LogP4.38
Rot. Bonds6

About methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate

methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate (PubChem CID 139043646) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate
PubChem CID139043646
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate
SMILESC/C=C/[C@H](C)[C@](Nc1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C20H23NO2/c1-4-11-16(2)20(19(22)23-3,17-12-7-5-8-13-17)21-18-14-9-6-10-15-18/h4-16,21H,1-3H3/b11-4+/t16-,20+/m0/s1
InChIKeyLCCOOPULZLNKGG-LWABPJBXSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-anilino-3-methyl-2-phenylbutanamide
CID 60996428
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
(E,2S,3S)-3-methyl-2-phenylhex-4-en-2-ol
CID 10583846
methyl 3-methyl-2-phenyl-2-silylbutanoate
CID 174683838
methyl 2-(4-methylanilino)-2-phenylpropanoate
CID 60990669
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
2-(4-fluoroanilino)-3-methyl-2-phenylbutanamide
CID 60997141
benzyl (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988
methyl 2-anilino-2-(4-hydroxyphenyl)propanoate
CID 60991506
methyl 2-acetamido-3-(furan-2-yl)-2-phenylbutanoate
CID 10542314
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate?
The IUPAC name of methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate (CID 139043646) is methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate.
What is the SMILES notation for methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate?
The canonical SMILES for methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate is C/C=C/[C@H](C)[C@](Nc1ccccc1)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate?
The InChIKey is LCCOOPULZLNKGG-LWABPJBXSA-N. The full InChI is InChI=1S/C20H23NO2/c1-4-11-16(2)20(19(22)23-3,17-12-7-5-8-13-17)21-18-14-9-6-10-15-18/h4-16,21H,1-3H3/b11-4+/t16-,20+/m0/s1.
What are the key properties of methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate?
methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate has a molecular weight of 309.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3S)-2-anilino-3-methyl-2-phenylhex-4-enoate is sourced from PubChem (CID 139043646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).