tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate

C32H46N2O7 — CID 178134915

IUPACtert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate
SMILESC/C(=N\C(Cc1ccc(OC/C=C/CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C32H46N2O7/c1-21(27-25(35)19-32(8,9)20-26(27)36)34-24(28(37)40-30(2,3)4)18-22-12-14-23(15-13-22)39-17-11-10-16-33-29(38)41-31(5,6)7/h10-15,24,35H,16-20H2,1-9H3,(H,33,38)/b11-10+,34-21+
InChIKeyLZTWCDKIQJKEDP-XDDOOZIASA-N
MW570.73 g/mol
LogP6.06
Rot. Bonds10

About tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate

tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate (PubChem CID 178134915) has the molecular formula C32H46N2O7 and a molecular weight of 570.73 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate
PubChem CID178134915
Molecular FormulaC32H46N2O7
Molecular Weight570.73 g/mol
Exact Mass570.33
IUPAC Nametert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate
SMILESC/C(=N\C(Cc1ccc(OC/C=C/CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C32H46N2O7/c1-21(27-25(35)19-32(8,9)20-26(27)36)34-24(28(37)40-30(2,3)4)18-22-12-14-23(15-13-22)39-17-11-10-16-33-29(38)41-31(5,6)7/h10-15,24,35H,16-20H2,1-9H3,(H,33,38)/b11-10+,34-21+
InChIKeyLZTWCDKIQJKEDP-XDDOOZIASA-N
XLogP6.06
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate with MolForge

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Related Compounds

tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
tert-butyl N-[(E)-4-[1-(4-hydroxyphenyl)propan-2-ylamino]but-2-enyl]carbamate
CID 107252787
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
tert-butyl N-[3-[4-(2-methoxyethoxy)phenyl]prop-2-enyl]carbamate
CID 169468047
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid
CID 175327393
tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
CID 103740145
tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate
CID 71562241
2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid
CID 143493409
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 171776922
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate?
The IUPAC name of tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate (CID 178134915) is tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate is C/C(=N\C(Cc1ccc(OC/C=C/CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate?
The InChIKey is LZTWCDKIQJKEDP-XDDOOZIASA-N. The full InChI is InChI=1S/C32H46N2O7/c1-21(27-25(35)19-32(8,9)20-26(27)36)34-24(28(37)40-30(2,3)4)18-22-12-14-23(15-13-22)39-17-11-10-16-33-29(38)41-31(5,6)7/h10-15,24,35H,16-20H2,1-9H3,(H,33,38)/b11-10+,34-21+.
What are the key properties of tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate?
tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate has a molecular weight of 570.73 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-[4-[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoxy]phenyl]propanoate is sourced from PubChem (CID 178134915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).