3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C29H30F3N3O6 — CID 22311113

IUPAC3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)c1ccc(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCC(O)C(=O)O)cc2)cc1
InChIInChI=1S/C29H30F3N3O6/c1-28(2,3)20-10-8-18(9-11-20)24(17-4-6-19(7-5-17)25(37)33-16-23(36)26(38)39)35-27(40)34-21-12-14-22(15-13-21)41-29(30,31)32/h4-15,23-24,36H,16H2,1-3H3,(H,33,37)(H,38,39)(H2,34,35,40)
InChIKeyDTEWCFQEYGDFFR-UHFFFAOYSA-N
MW573.57 g/mol
LogP4.97
Rot. Bonds9

About 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 22311113) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID22311113
Molecular FormulaC29H30F3N3O6
Molecular Weight573.57 g/mol
Exact Mass573.21
IUPAC Name3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)c1ccc(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCC(O)C(=O)O)cc2)cc1
InChIInChI=1S/C29H30F3N3O6/c1-28(2,3)20-10-8-18(9-11-20)24(17-4-6-19(7-5-17)25(37)33-16-23(36)26(38)39)35-27(40)34-21-12-14-22(15-13-21)41-29(30,31)32/h4-15,23-24,36H,16H2,1-3H3,(H,33,37)(H,38,39)(H2,34,35,40)
InChIKeyDTEWCFQEYGDFFR-UHFFFAOYSA-N
XLogP4.97
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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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-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
(2R)-3-[[4-[(4-tert-butylphenyl)-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67486918
4-(propan-2-ylcarbamoylamino)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 55852205
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742387
(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062624
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
N-(2-aminopropyl)-4-(trifluoromethoxy)benzamide
CID 116629079
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954
2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid
CID 88866806
2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid
CID 20742042
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 22311113) is 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)c1ccc(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCC(O)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is DTEWCFQEYGDFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O6/c1-28(2,3)20-10-8-18(9-11-20)24(17-4-6-19(7-5-17)25(37)33-16-23(36)26(38)39)35-27(40)34-21-12-14-22(15-13-21)41-29(30,31)32/h4-15,23-24,36H,16H2,1-3H3,(H,33,37)(H,38,39)(H2,34,35,40).
What are the key properties of 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 573.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 22311113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).