tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate

C19H26F3N3O4 — CID 126563761

IUPACtert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F3N3O4/c1-5-6-14(16(27)29-18(2,3)4)25-15(26)11-23-17(28)24-13-9-7-12(8-10-13)19(20,21)22/h7-10,14H,5-6,11H2,1-4H3,(H,25,26)(H2,23,24,28)/t14-/m0/s1
InChIKeyNYTNWFJSJXFHNI-AWEZNQCLSA-N
MW417.43 g/mol
LogP3.45
Rot. Bonds7

About tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate

tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate (PubChem CID 126563761) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate
PubChem CID126563761
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Nametert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F3N3O4/c1-5-6-14(16(27)29-18(2,3)4)25-15(26)11-23-17(28)24-13-9-7-12(8-10-13)19(20,21)22/h7-10,14H,5-6,11H2,1-4H3,(H,25,26)(H2,23,24,28)/t14-/m0/s1
InChIKeyNYTNWFJSJXFHNI-AWEZNQCLSA-N
XLogP3.45
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098380
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126520434
2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 770706
ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate
CID 177395978
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1055725
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 56724287
2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126563751
2-[(3-chlorophenyl)carbamoylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1057516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate (CID 126563761) is tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate is CCC[C@H](NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate?
The InChIKey is NYTNWFJSJXFHNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26F3N3O4/c1-5-6-14(16(27)29-18(2,3)4)25-15(26)11-23-17(28)24-13-9-7-12(8-10-13)19(20,21)22/h7-10,14H,5-6,11H2,1-4H3,(H,25,26)(H2,23,24,28)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate?
tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate has a molecular weight of 417.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoate is sourced from PubChem (CID 126563761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).