3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid

C30H32F3N3O5 — CID 68908807

IUPAC3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESCCCCc1ccc(NC(=O)NC(Cc2ccccc2OC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C30H32F3N3O5/c1-2-3-6-20-9-15-24(16-10-20)35-29(40)36-25(19-23-7-4-5-8-26(23)41-30(31,32)33)21-11-13-22(14-12-21)28(39)34-18-17-27(37)38/h4-5,7-16,25H,2-3,6,17-19H2,1H3,(H,34,39)(H,37,38)(H2,35,36,40)
InChIKeyCXJHUUREHAUVQN-UHFFFAOYSA-N
MW571.60 g/mol
LogP6.24
Rot. Bonds13

About 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 68908807) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
PubChem CID68908807
Molecular FormulaC30H32F3N3O5
Molecular Weight571.60 g/mol
Exact Mass571.23
IUPAC Name3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESCCCCc1ccc(NC(=O)NC(Cc2ccccc2OC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C30H32F3N3O5/c1-2-3-6-20-9-15-24(16-10-20)35-29(40)36-25(19-23-7-4-5-8-26(23)41-30(31,32)33)21-11-13-22(14-12-21)28(39)34-18-17-27(37)38/h4-5,7-16,25H,2-3,6,17-19H2,1H3,(H,34,39)(H,37,38)(H2,35,36,40)
InChIKeyCXJHUUREHAUVQN-UHFFFAOYSA-N
XLogP6.24
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 22502194
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide
CID 112829565
3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 23549629
3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 119222892
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
CID 22502121
3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502092
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742160
3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
CID 91091601
1-(1-phenylpropyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 4598212

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (CID 68908807) is 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is CCCCc1ccc(NC(=O)NC(Cc2ccccc2OC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is CXJHUUREHAUVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O5/c1-2-3-6-20-9-15-24(16-10-20)35-29(40)36-25(19-23-7-4-5-8-26(23)41-30(31,32)33)21-11-13-22(14-12-21)28(39)34-18-17-27(37)38/h4-5,7-16,25H,2-3,6,17-19H2,1H3,(H,34,39)(H,37,38)(H2,35,36,40).
What are the key properties of 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 571.60 g/mol, XLogP of 6.24, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 68908807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).