3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid

C30H29F3N2O5 — CID 23508844

IUPAC3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(NC(=O)/C(=C/c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H29F3N2O5/c1-29(2,3)22-10-12-23(13-11-22)35-28(39)25(20-8-14-24(15-9-20)40-30(31,32)33)18-19-4-6-21(7-5-19)27(38)34-17-16-26(36)37/h4-15,18H,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,36,37)/b25-18+
InChIKeyDYJQMELSFPWQFZ-XIEYBQDHSA-N
MW554.57 g/mol
LogP6.27
Rot. Bonds9

About 3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid

3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid (PubChem CID 23508844) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid
PubChem CID23508844
Molecular FormulaC30H29F3N2O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Name3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(NC(=O)/C(=C/c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H29F3N2O5/c1-29(2,3)22-10-12-23(13-11-22)35-28(39)25(20-8-14-24(15-9-20)40-30(31,32)33)18-19-4-6-21(7-5-19)27(38)34-17-16-26(36)37/h4-15,18H,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,36,37)/b25-18+
InChIKeyDYJQMELSFPWQFZ-XIEYBQDHSA-N
XLogP6.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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
N-[4-oxo-4-[4-(trifluoromethoxy)anilino]butyl]benzamide
CID 39753699
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
CID 59125636
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid
CID 88866806
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid
CID 67483398
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311113
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid (CID 23508844) is 3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(NC(=O)/C(=C/c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid?
The InChIKey is DYJQMELSFPWQFZ-XIEYBQDHSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-29(2,3)22-10-12-23(13-11-22)35-28(39)25(20-8-14-24(15-9-20)40-30(31,32)33)18-19-4-6-21(7-5-19)27(38)34-17-16-26(36)37/h4-15,18H,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,36,37)/b25-18+.
What are the key properties of 3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid?
3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid has a molecular weight of 554.57 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23508844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).