ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate

C20H28F3NO4 — CID 177395978

IUPACditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](Nc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3NO4/c1-18(2,3)27-16(25)12-11-15(17(26)28-19(4,5)6)24-14-9-7-13(8-10-14)20(21,22)23/h7-10,15,24H,11-12H2,1-6H3/t15-/m0/s1
InChIKeyBFEJTBOQSPQCKV-HNNXBMFYSA-N
MW403.44 g/mol
LogP4.95
Rot. Bonds6

About ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate

ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate (PubChem CID 177395978) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate
PubChem CID177395978
Molecular FormulaC20H28F3NO4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Nameditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](Nc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3NO4/c1-18(2,3)27-16(25)12-11-15(17(26)28-19(4,5)6)24-14-9-7-13(8-10-14)20(21,22)23/h7-10,15,24H,11-12H2,1-6H3/t15-/m0/s1
InChIKeyBFEJTBOQSPQCKV-HNNXBMFYSA-N
XLogP4.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
tert-butyl (4R)-4-amino-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoate
CID 155164381
2-[4-(trifluoromethyl)anilino]butanamide
CID 55130262
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate
CID 126563761
5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid
CID 81077709
ditert-butyl (2S)-2-[[4-[3-(2,3-dihydroxypropylsulfanyl)propanoylamino]benzoyl]amino]pentanedioate
CID 10602544
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate
CID 67369418
tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098380
ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
CID 174543150

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate (CID 177395978) is ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](Nc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate?
The InChIKey is BFEJTBOQSPQCKV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28F3NO4/c1-18(2,3)27-16(25)12-11-15(17(26)28-19(4,5)6)24-14-9-7-13(8-10-14)20(21,22)23/h7-10,15,24H,11-12H2,1-6H3/t15-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate?
ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate has a molecular weight of 403.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate is sourced from PubChem (CID 177395978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).