diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate

C18H22F3NO6 — CID 51669902

IUPACdiethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
SMILESCCOC(=O)C(C[C@@H](NC(=O)c1ccccc1)C(=O)OCC)[C@H](O)C(F)(F)F
InChIInChI=1S/C18H22F3NO6/c1-3-27-16(25)12(14(23)18(19,20)21)10-13(17(26)28-4-2)22-15(24)11-8-6-5-7-9-11/h5-9,12-14,23H,3-4,10H2,1-2H3,(H,22,24)/t12?,13-,14+/m1/s1
InChIKeyZHUZGBVQYFXUDV-IUZLNWEFSA-N
MW405.37 g/mol
LogP1.84
Rot. Bonds9

About diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate

diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate (PubChem CID 51669902) has the molecular formula C18H22F3NO6 and a molecular weight of 405.37 g/mol. Its IUPAC name is diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate.

Molecular Properties

Compound Namediethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
PubChem CID51669902
Molecular FormulaC18H22F3NO6
Molecular Weight405.37 g/mol
Exact Mass405.14
IUPAC Namediethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate
SMILESCCOC(=O)C(C[C@@H](NC(=O)c1ccccc1)C(=O)OCC)[C@H](O)C(F)(F)F
InChIInChI=1S/C18H22F3NO6/c1-3-27-16(25)12(14(23)18(19,20)21)10-13(17(26)28-4-2)22-15(24)11-8-6-5-7-9-11/h5-9,12-14,23H,3-4,10H2,1-2H3,(H,22,24)/t12?,13-,14+/m1/s1
InChIKeyZHUZGBVQYFXUDV-IUZLNWEFSA-N
XLogP1.84
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-benzamido-4-methylpentanoate
CID 12773376
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
CID 2303395
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
ethyl (2S,3S)-3-benzamido-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 163362371
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380
ethyl (2S)-2-benzamido-3-(4-ethenylphenyl)propanoate
CID 135022569
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653
ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163362379

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate?
The IUPAC name of diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate (CID 51669902) is diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate.
What is the SMILES notation for diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate?
The canonical SMILES for diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate is CCOC(=O)C(C[C@@H](NC(=O)c1ccccc1)C(=O)OCC)[C@H](O)C(F)(F)F.
What is the InChIKey of diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate?
The InChIKey is ZHUZGBVQYFXUDV-IUZLNWEFSA-N. The full InChI is InChI=1S/C18H22F3NO6/c1-3-27-16(25)12(14(23)18(19,20)21)10-13(17(26)28-4-2)22-15(24)11-8-6-5-7-9-11/h5-9,12-14,23H,3-4,10H2,1-2H3,(H,22,24)/t12?,13-,14+/m1/s1.
What are the key properties of diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate?
diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate has a molecular weight of 405.37 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,4S)-2-benzamido-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pentanedioate is sourced from PubChem (CID 51669902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).