3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid

C28H30F3N3O6S — CID 22502121

IUPAC3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)s2)Cc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C28H30F3N3O6S/c1-2-3-16-39-21-10-8-20(9-11-21)33-27(38)34(17-19-6-4-5-7-23(19)40-28(29,30)31)18-22-12-13-24(41-22)26(37)32-15-14-25(35)36/h4-13H,2-3,14-18H2,1H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyMIWUZGCKJRTKER-UHFFFAOYSA-N
MW593.62 g/mol
LogP6.26
Rot. Bonds14

About 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 22502121) has the molecular formula C28H30F3N3O6S and a molecular weight of 593.62 g/mol. Its IUPAC name is 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID22502121
Molecular FormulaC28H30F3N3O6S
Molecular Weight593.62 g/mol
Exact Mass593.18
IUPAC Name3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)s2)Cc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C28H30F3N3O6S/c1-2-3-16-39-21-10-8-20(9-11-21)33-27(38)34(17-19-6-4-5-7-23(19)40-28(29,30)31)18-22-12-13-24(41-22)26(37)32-15-14-25(35)36/h4-13H,2-3,14-18H2,1H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyMIWUZGCKJRTKER-UHFFFAOYSA-N
XLogP6.26
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 22502194
3-[[5-[[(4-tert-butylphenyl)methyl-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
CID 22501860
3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 68908807
3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid
CID 3008623
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484767
3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 23549629
3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid
CID 142027585
3-[[5-[[(4-phenoxyphenyl)methyl-(2-phenylethyl)amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
CID 22502407
3-[ethyl-[(4-propoxyphenyl)carbamoyl]amino]propanoic acid
CID 62327824
N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373
methyl 5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophene-2-carboxylate
CID 38750833

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid (CID 22502121) is 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid is CCCCOc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)s2)Cc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is MIWUZGCKJRTKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O6S/c1-2-3-16-39-21-10-8-20(9-11-21)33-27(38)34(17-19-6-4-5-7-23(19)40-28(29,30)31)18-22-12-13-24(41-22)26(37)32-15-14-25(35)36/h4-13H,2-3,14-18H2,1H3,(H,32,37)(H,33,38)(H,35,36).
What are the key properties of 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 593.62 g/mol, XLogP of 6.26, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22502121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).