tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate

C35H33NO3 — CID 10625676

IUPACtert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/C(=O)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C35H33NO3/c1-34(2,3)39-33(38)31(23-14-24-32(37)25-15-6-4-7-16-25)36-35(26-17-8-5-9-18-26)29-21-12-10-19-27(29)28-20-11-13-22-30(28)35/h4-22,24,31,36H,23H2,1-3H3/b24-14+/t31-/m0/s1
InChIKeyQIKPHBKHEMRTAK-IBYBCDFTSA-N
MW515.65 g/mol
LogP7.09
Rot. Bonds8

About tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate

tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate (PubChem CID 10625676) has the molecular formula C35H33NO3 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
PubChem CID10625676
Molecular FormulaC35H33NO3
Molecular Weight515.65 g/mol
Exact Mass515.25
IUPAC Nametert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/C(=O)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C35H33NO3/c1-34(2,3)39-33(38)31(23-14-24-32(37)25-15-6-4-7-16-25)36-35(26-17-8-5-9-18-26)29-21-12-10-19-27(29)28-20-11-13-22-30(28)35/h4-22,24,31,36H,23H2,1-3H3/b24-14+/t31-/m0/s1
InChIKeyQIKPHBKHEMRTAK-IBYBCDFTSA-N
XLogP7.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid
CID 10551810
ditert-butyl (2S,6R,8S)-4-oxo-6-phenyl-2,8-bis[(9-phenylfluoren-9-yl)amino]nonanedioate
CID 24939626
tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 10554666
tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate
CID 10529985
methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 177457678
(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid
CID 101350894
methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 132933261
tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10509959
tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate
CID 102420534
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
methyl (E,2R)-6-azido-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 10599739
1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
CID 101072579

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
The IUPAC name of tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate (CID 10625676) is tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate is CC(C)(C)OC(=O)[C@H](C/C=C/C(=O)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
The InChIKey is QIKPHBKHEMRTAK-IBYBCDFTSA-N. The full InChI is InChI=1S/C35H33NO3/c1-34(2,3)39-33(38)31(23-14-24-32(37)25-15-6-4-7-16-25)36-35(26-17-8-5-9-18-26)29-21-12-10-19-27(29)28-20-11-13-22-30(28)35/h4-22,24,31,36H,23H2,1-3H3/b24-14+/t31-/m0/s1.
What are the key properties of tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate has a molecular weight of 515.65 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate is sourced from PubChem (CID 10625676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).