3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid

C28H35F2N3O4 — CID 22502089

IUPAC3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(F)c(F)c2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C28H35F2N3O4/c1-28(2,3)20-10-8-18(9-11-20)25(33-27(37)32-21-12-13-22(29)23(30)16-21)17-4-6-19(7-5-17)26(36)31-15-14-24(34)35/h4-7,12-13,16,18,20,25H,8-11,14-15H2,1-3H3,(H,31,36)(H,34,35)(H2,32,33,37)
InChIKeyZGPDHKHHXZHTIZ-UHFFFAOYSA-N
MW515.60 g/mol
LogP5.88
Rot. Bonds8

About 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22502089) has the molecular formula C28H35F2N3O4 and a molecular weight of 515.60 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID22502089
Molecular FormulaC28H35F2N3O4
Molecular Weight515.60 g/mol
Exact Mass515.26
IUPAC Name3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(F)c(F)c2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C28H35F2N3O4/c1-28(2,3)20-10-8-18(9-11-20)25(33-27(37)32-21-12-13-22(29)23(30)16-21)17-4-6-19(7-5-17)26(36)31-15-14-24(34)35/h4-7,12-13,16,18,20,25H,8-11,14-15H2,1-3H3,(H,31,36)(H,34,35)(H2,32,33,37)
InChIKeyZGPDHKHHXZHTIZ-UHFFFAOYSA-N
XLogP5.88
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501917
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501837
3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid
CID 22502343
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 22501760
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]methyl]phenyl]sulfonylamino]propanoic acid
CID 68909087
3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742121
N-[2-[[cyclopropyl(phenyl)methyl]carbamoylamino]ethyl]-3-fluoro-4-methylbenzamide
CID 42954573
4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501962
3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742232
3-[[4-[(4-cyclohexylphenyl)-[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636991
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 22502089) is 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(C(NC(=O)Nc2ccc(F)c(F)c2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is ZGPDHKHHXZHTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O4/c1-28(2,3)20-10-8-18(9-11-20)25(33-27(37)32-21-12-13-22(29)23(30)16-21)17-4-6-19(7-5-17)26(36)31-15-14-24(34)35/h4-7,12-13,16,18,20,25H,8-11,14-15H2,1-3H3,(H,31,36)(H,34,35)(H2,32,33,37).
What are the key properties of 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 515.60 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22502089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).