diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate

C18H25FN2O5 — CID 12919922

IUPACdiethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NCCF)cc1)C(=O)OCC
InChIInChI=1S/C18H25FN2O5/c1-3-25-16(22)10-9-15(18(24)26-4-2)21-17(23)13-5-7-14(8-6-13)20-12-11-19/h5-8,15,20H,3-4,9-12H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyFPANFOLHILSGFE-HNNXBMFYSA-N
MW368.41 g/mol
LogP2.07
Rot. Bonds11

About diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate (PubChem CID 12919922) has the molecular formula C18H25FN2O5 and a molecular weight of 368.41 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
PubChem CID12919922
Molecular FormulaC18H25FN2O5
Molecular Weight368.41 g/mol
Exact Mass368.17
IUPAC Namediethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NCCF)cc1)C(=O)OCC
InChIInChI=1S/C18H25FN2O5/c1-3-25-16(22)10-9-15(18(24)26-4-2)21-17(23)13-5-7-14(8-6-13)20-12-11-19/h5-8,15,20H,3-4,9-12H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyFPANFOLHILSGFE-HNNXBMFYSA-N
XLogP2.07
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624573
diethyl (2S)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624572
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
CID 11070049
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate (CID 12919922) is diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(NCCF)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate?
The InChIKey is FPANFOLHILSGFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25FN2O5/c1-3-25-16(22)10-9-15(18(24)26-4-2)21-17(23)13-5-7-14(8-6-13)20-12-11-19/h5-8,15,20H,3-4,9-12H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate has a molecular weight of 368.41 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate is sourced from PubChem (CID 12919922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).