tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid

C50H64N2O9 — CID 159653698

IUPACtert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid
SMILESCC(C)(C)OC(=O)C[C@H](/C=C/C(=O)O)CCc1ccccc1.COc1ccc(N)cc1.COc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H31NO4.C18H24O4.C7H9NO/c1-25(2,3)30-24(28)18-20(11-10-19-8-6-5-7-9-19)12-17-23(27)26-21-13-15-22(29-4)16-14-21;1-18(2,3)22-17(21)13-15(11-12-16(19)20)10-9-14-7-5-4-6-8-14;1-9-7-4-2-6(8)3-5-7/h5-9,12-17,20H,10-11,18H2,1-4H3,(H,26,27);4-8,11-12,15H,9-10,13H2,1-3H3,(H,19,20);2-5H,8H2,1H3/b17-12+;12-11+;/t20-;15-;/m00./s1
InChIKeyMRXALGASRMSHKZ-MIXZWHHASA-N
MW837.07 g/mol
LogP10.06
Rot. Bonds17

About tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid

tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid (PubChem CID 159653698) has the molecular formula C50H64N2O9 and a molecular weight of 837.07 g/mol. Its IUPAC name is tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid.

Molecular Properties

Compound Nametert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid
PubChem CID159653698
Molecular FormulaC50H64N2O9
Molecular Weight837.07 g/mol
Exact Mass836.46
IUPAC Nametert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid
SMILESCC(C)(C)OC(=O)C[C@H](/C=C/C(=O)O)CCc1ccccc1.COc1ccc(N)cc1.COc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H31NO4.C18H24O4.C7H9NO/c1-25(2,3)30-24(28)18-20(11-10-19-8-6-5-7-9-19)12-17-23(27)26-21-13-15-22(29-4)16-14-21;1-18(2,3)22-17(21)13-15(11-12-16(19)20)10-9-14-7-5-4-6-8-14;1-9-7-4-2-6(8)3-5-7/h5-9,12-17,20H,10-11,18H2,1-4H3,(H,26,27);4-8,11-12,15H,9-10,13H2,1-3H3,(H,19,20);2-5H,8H2,1H3/b17-12+;12-11+;/t20-;15-;/m00./s1
InChIKeyMRXALGASRMSHKZ-MIXZWHHASA-N
XLogP10.06
TPSA163.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.07
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid with MolForge

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Related Compounds

tert-butyl N-[(E,3S,6R)-9-(4-methoxyanilino)-2-methyl-4,9-dioxo-6-(2-phenylethyl)non-7-en-3-yl]carbamate
CID 161205632
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131740410
tert-butyl-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 67773053
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-3-phenylpropanamide
CID 17233523
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 86666411
(E)-N-(4-methoxyphenyl)-4-methylpent-2-enamide
CID 127125735
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid?
The IUPAC name of tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid (CID 159653698) is tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid.
What is the SMILES notation for tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid?
The canonical SMILES for tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid is CC(C)(C)OC(=O)C[C@H](/C=C/C(=O)O)CCc1ccccc1.COc1ccc(N)cc1.COc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid?
The InChIKey is MRXALGASRMSHKZ-MIXZWHHASA-N. The full InChI is InChI=1S/C25H31NO4.C18H24O4.C7H9NO/c1-25(2,3)30-24(28)18-20(11-10-19-8-6-5-7-9-19)12-17-23(27)26-21-13-15-22(29-4)16-14-21;1-18(2,3)22-17(21)13-15(11-12-16(19)20)10-9-14-7-5-4-6-8-14;1-9-7-4-2-6(8)3-5-7/h5-9,12-17,20H,10-11,18H2,1-4H3,(H,26,27);4-8,11-12,15H,9-10,13H2,1-3H3,(H,19,20);2-5H,8H2,1H3/b17-12+;12-11+;/t20-;15-;/m00./s1.
What are the key properties of tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid?
tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid has a molecular weight of 837.07 g/mol, XLogP of 10.06, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3R)-6-(4-methoxyanilino)-6-oxo-3-(2-phenylethyl)hex-4-enoate;4-methoxyaniline;(E,4R)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-(2-phenylethyl)hex-2-enoic acid is sourced from PubChem (CID 159653698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).