ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate

C24H26N2O5 — CID 102023904

IUPACethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H26N2O5/c1-2-30-23(28)14-12-16(11-13-22(25)27)26-24(29)31-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,12,14,16,21H,2,11,13,15H2,1H3,(H2,25,27)(H,26,29)/b14-12+/t16-/m0/s1
InChIKeyOFJDYOBJHIBWGF-GRNBYLDVSA-N
MW422.48 g/mol
LogP3.28
Rot. Bonds9

About ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate (PubChem CID 102023904) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate
PubChem CID102023904
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nameethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H26N2O5/c1-2-30-23(28)14-12-16(11-13-22(25)27)26-24(29)31-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,12,14,16,21H,2,11,13,15H2,1H3,(H2,25,27)(H,26,29)/b14-12+/t16-/m0/s1
InChIKeyOFJDYOBJHIBWGF-GRNBYLDVSA-N
XLogP3.28
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(3S)-1-iodopent-1-en-3-yl]carbamate
CID 123810740
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-fluoro-1,5-dioxopentan-2-yl]carbamate
CID 10959610
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 85251388
5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154728911
bis(4-methylphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 51341183
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate
CID 20595667
9H-fluoren-9-ylmethyl N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 71311549
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate (CID 102023904) is ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate?
The InChIKey is OFJDYOBJHIBWGF-GRNBYLDVSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-2-30-23(28)14-12-16(11-13-22(25)27)26-24(29)31-15-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,12,14,16,21H,2,11,13,15H2,1H3,(H2,25,27)(H,26,29)/b14-12+/t16-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate is sourced from PubChem (CID 102023904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).