tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate

C22H32F3N3O4 — CID 71525453

IUPACtert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32F3N3O4/c1-13(2)12-16(17(29)28-21(6,7)18(30)32-20(3,4)5)27-19(31)26-15-10-8-14(9-11-15)22(23,24)25/h8-11,13,16H,12H2,1-7H3,(H,28,29)(H2,26,27,31)/t16-/m0/s1
InChIKeyPVTSSZGTGHABNP-INIZCTEOSA-N
MW459.51 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate

tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate (PubChem CID 71525453) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate
PubChem CID71525453
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC Nametert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32F3N3O4/c1-13(2)12-16(17(29)28-21(6,7)18(30)32-20(3,4)5)27-19(31)26-15-10-8-14(9-11-15)22(23,24)25/h8-11,13,16H,12H2,1-7H3,(H,28,29)(H2,26,27,31)/t16-/m0/s1
InChIKeyPVTSSZGTGHABNP-INIZCTEOSA-N
XLogP4.48
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate (CID 71525453) is tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate is CC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate?
The InChIKey is PVTSSZGTGHABNP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H32F3N3O4/c1-13(2)12-16(17(29)28-21(6,7)18(30)32-20(3,4)5)27-19(31)26-15-10-8-14(9-11-15)22(23,24)25/h8-11,13,16H,12H2,1-7H3,(H,28,29)(H2,26,27,31)/t16-/m0/s1.
What are the key properties of tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate?
tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate has a molecular weight of 459.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 71525453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).