3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C29H30F3N3O6 — CID 10210150

IUPAC3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H30F3N3O6/c1-28(2,3)20-8-12-22(13-9-20)35(27(40)34-21-10-14-23(15-11-21)41-29(30,31)32)17-18-4-6-19(7-5-18)25(37)33-16-24(36)26(38)39/h4-15,24,36H,16-17H2,1-3H3,(H,33,37)(H,34,40)(H,38,39)
InChIKeyCIDYLAWHEXYTGX-UHFFFAOYSA-N
MW573.57 g/mol
LogP5.30
Rot. Bonds9

About 3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10210150) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is 3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10210150
Molecular FormulaC29H30F3N3O6
Molecular Weight573.57 g/mol
Exact Mass573.21
IUPAC Name3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H30F3N3O6/c1-28(2,3)20-8-12-22(13-9-20)35(27(40)34-21-10-14-23(15-11-21)41-29(30,31)32)17-18-4-6-19(7-5-18)25(37)33-16-24(36)26(38)39/h4-15,24,36H,16-17H2,1-3H3,(H,33,37)(H,34,40)(H,38,39)
InChIKeyCIDYLAWHEXYTGX-UHFFFAOYSA-N
XLogP5.30
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10210150) is 3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is CIDYLAWHEXYTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O6/c1-28(2,3)20-8-12-22(13-9-20)35(27(40)34-21-10-14-23(15-11-21)41-29(30,31)32)17-18-4-6-19(7-5-18)25(37)33-16-24(36)26(38)39/h4-15,24,36H,16-17H2,1-3H3,(H,33,37)(H,34,40)(H,38,39).
What are the key properties of 3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 573.57 g/mol, XLogP of 5.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10210150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).