3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

C29H30F3N3O6 — CID 22502058

IUPAC3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCCCCOc1ccc(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C29H30F3N3O6/c1-2-3-18-40-23-12-8-20(9-13-23)26(19-4-6-21(7-5-19)27(38)33-17-16-25(36)37)35-28(39)34-22-10-14-24(15-11-22)41-29(30,31)32/h4-15,26H,2-3,16-18H2,1H3,(H,33,38)(H,36,37)(H2,34,35,39)
InChIKeyBBTLVHGURWDVRY-UHFFFAOYSA-N
MW573.57 g/mol
LogP5.88
Rot. Bonds13

About 3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22502058) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is 3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID22502058
Molecular FormulaC29H30F3N3O6
Molecular Weight573.57 g/mol
Exact Mass573.21
IUPAC Name3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCCCCOc1ccc(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C29H30F3N3O6/c1-2-3-18-40-23-12-8-20(9-13-23)26(19-4-6-21(7-5-19)27(38)33-17-16-25(36)37)35-28(39)34-22-10-14-24(15-11-22)41-29(30,31)32/h4-15,26H,2-3,16-18H2,1H3,(H,33,38)(H,36,37)(H2,34,35,39)
InChIKeyBBTLVHGURWDVRY-UHFFFAOYSA-N
XLogP5.88
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311113
3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502092
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 68908807
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
1-benzhydryl-3-(4-decoxyphenyl)urea
CID 4304974
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 42963640
3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
CID 145417716
3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid
CID 3008623

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 22502058) is 3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is CCCCOc1ccc(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is BBTLVHGURWDVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O6/c1-2-3-18-40-23-12-8-20(9-13-23)26(19-4-6-21(7-5-19)27(38)33-17-16-25(36)37)35-28(39)34-22-10-14-24(15-11-22)41-29(30,31)32/h4-15,26H,2-3,16-18H2,1H3,(H,33,38)(H,36,37)(H2,34,35,39).
What are the key properties of 3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 573.57 g/mol, XLogP of 5.88, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22502058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).