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

C32H35NO3 — CID 10696136

IUPACtert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate
SMILESCCCC(=O)/C=C/C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C32H35NO3/c1-5-14-24(34)17-13-22-29(30(35)36-31(2,3)4)33-32(23-15-7-6-8-16-23)27-20-11-9-18-25(27)26-19-10-12-21-28(26)32/h6-13,15-21,29,33H,5,14,22H2,1-4H3/b17-13+/t29-/m0/s1
InChIKeyYLASSVVAFZEXQG-AELSSEKOSA-N
MW481.64 g/mol
LogP6.57
Rot. Bonds9

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

tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate (PubChem CID 10696136) has the molecular formula C32H35NO3 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate
PubChem CID10696136
Molecular FormulaC32H35NO3
Molecular Weight481.64 g/mol
Exact Mass481.26
IUPAC Nametert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate
SMILESCCCC(=O)/C=C/C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C32H35NO3/c1-5-14-24(34)17-13-22-29(30(35)36-31(2,3)4)33-32(23-15-7-6-8-16-23)27-20-11-9-18-25(27)26-19-10-12-21-28(26)32/h6-13,15-21,29,33H,5,14,22H2,1-4H3/b17-13+/t29-/m0/s1
InChIKeyYLASSVVAFZEXQG-AELSSEKOSA-N
XLogP6.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.57
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-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate with MolForge

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Related Compounds

(2S)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 9883937
N-(9-Phenylfluorenyl)-L-g-O-methylaspartate tert-butyl ester
CID 10863156
N-(9-Phenylfluorenyl)-L-g-O-methyl-b,b-dimethylaspartate tert-butyl este
CID 44602396
N-(9-Phenylfluorenyl)-L-g-hydroxy-tert-leucine tert-butyl ester
CID 44602403
(3S)-4-methoxy-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butanoic acid
CID 54213132
tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
CID 10624608
tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 10625676
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 10720691
tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
CID 10743840
tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate
CID 10789861
1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 11102532

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate?
The IUPAC name of tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate (CID 10696136) is tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate is CCCC(=O)/C=C/C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate?
The InChIKey is YLASSVVAFZEXQG-AELSSEKOSA-N. The full InChI is InChI=1S/C32H35NO3/c1-5-14-24(34)17-13-22-29(30(35)36-31(2,3)4)33-32(23-15-7-6-8-16-23)27-20-11-9-18-25(27)26-19-10-12-21-28(26)32/h6-13,15-21,29,33H,5,14,22H2,1-4H3/b17-13+/t29-/m0/s1.
What are the key properties of tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate?
tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate has a molecular weight of 481.64 g/mol, XLogP of 6.57, 9 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-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate is sourced from PubChem (CID 10696136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).