3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid

C21H36F3N3O4 — CID 146940022

IUPAC3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid
SMILESNC(CC1CCC(C(=O)NCCC(=O)O)CC1)CC(N)C1CCC(OC(F)(F)F)CC1
InChIInChI=1S/C21H36F3N3O4/c22-21(23,24)31-17-7-5-14(6-8-17)18(26)12-16(25)11-13-1-3-15(4-2-13)20(30)27-10-9-19(28)29/h13-18H,1-12,25-26H2,(H,27,30)(H,28,29)
InChIKeyAGROISQQMYSZIJ-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.91
Rot. Bonds10

About 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid

3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 146940022) has the molecular formula C21H36F3N3O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid
PubChem CID146940022
Molecular FormulaC21H36F3N3O4
Molecular Weight451.53 g/mol
Exact Mass451.27
IUPAC Name3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid
SMILESNC(CC1CCC(C(=O)NCCC(=O)O)CC1)CC(N)C1CCC(OC(F)(F)F)CC1
InChIInChI=1S/C21H36F3N3O4/c22-21(23,24)31-17-7-5-14(6-8-17)18(26)12-16(25)11-13-1-3-15(4-2-13)20(30)27-10-9-19(28)29/h13-18H,1-12,25-26H2,(H,27,30)(H,28,29)
InChIKeyAGROISQQMYSZIJ-UHFFFAOYSA-N
XLogP2.91
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 23790627
4-(trifluoromethoxy)cyclohexane-1-carbohydrazide
CID 140551113
3-[(3-aminocyclopentanecarbonyl)amino]propanoic acid
CID 66009608
4-amino-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 63227240
N-[2-[(4-tert-butylcyclohexyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115647673
20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 148996235
6-[(4-aminocyclohexanecarbonyl)amino]-4,4-dimethylhexanoic acid
CID 65285791
N-[4-[(2-amino-1-cyclopropylethyl)amino]-4-oxobutyl]cyclopropanecarboxamide
CID 119614975
4-(aminomethyl)-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide
CID 104963779
(4S)-4-amino-4-cyclopropylbutanoic acid
CID 55291872
N-(4-aminopentyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106122324
6-[(3-aminocyclopentanecarbonyl)amino]hexanoic acid
CID 66010231

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid (CID 146940022) is 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid is NC(CC1CCC(C(=O)NCCC(=O)O)CC1)CC(N)C1CCC(OC(F)(F)F)CC1.
What is the InChIKey of 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is AGROISQQMYSZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3N3O4/c22-21(23,24)31-17-7-5-14(6-8-17)18(26)12-16(25)11-13-1-3-15(4-2-13)20(30)27-10-9-19(28)29/h13-18H,1-12,25-26H2,(H,27,30)(H,28,29).
What are the key properties of 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid?
3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 451.53 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,4-diamino-4-[4-(trifluoromethoxy)cyclohexyl]butyl]cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 146940022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).