diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate

C12H18F3NO5S — CID 95771967

IUPACdiethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)CSC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H18F3NO5S/c1-3-20-10(18)6-5-8(11(19)21-4-2)16-9(17)7-22-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyRVSCICZZJJZMJI-MRVPVSSYSA-N
MW345.34 g/mol
LogP1.63
Rot. Bonds9

About diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate

diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate (PubChem CID 95771967) has the molecular formula C12H18F3NO5S and a molecular weight of 345.34 g/mol. Its IUPAC name is diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate
PubChem CID95771967
Molecular FormulaC12H18F3NO5S
Molecular Weight345.34 g/mol
Exact Mass345.09
IUPAC Namediethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)CSC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H18F3NO5S/c1-3-20-10(18)6-5-8(11(19)21-4-2)16-9(17)7-22-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyRVSCICZZJJZMJI-MRVPVSSYSA-N
XLogP1.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide
CID 10527217
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
4-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanoic acid
CID 115923960
diethyl (2S)-2-methylpentanedioate
CID 89120789
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
CID 45355295
diethyl (2R)-2-[[(2R)-2-amino-5-methoxy-5-oxopentanoyl]amino]pentanedioate
CID 137495952
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate?
The IUPAC name of diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate (CID 95771967) is diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate?
The canonical SMILES for diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)CSC(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate?
The InChIKey is RVSCICZZJJZMJI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18F3NO5S/c1-3-20-10(18)6-5-8(11(19)21-4-2)16-9(17)7-22-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17)/t8-/m1/s1.
What are the key properties of diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate?
diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate has a molecular weight of 345.34 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]pentanedioate is sourced from PubChem (CID 95771967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).