2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid

C24H26FNO2 — CID 10134328

IUPAC2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCN(C/C=C(/C#Cc1ccc(C(C)(C)C)cc1)c1ccccc1F)CC(=O)O
InChIInChI=1S/C24H26FNO2/c1-24(2,3)20-13-10-18(11-14-20)9-12-19(15-16-26(4)17-23(27)28)21-7-5-6-8-22(21)25/h5-8,10-11,13-15H,16-17H2,1-4H3,(H,27,28)/b19-15-
InChIKeyDHCFJRYMDHOIPV-CYVLTUHYSA-N
MW379.48 g/mol
LogP4.57
Rot. Bonds5

About 2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid

2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid (PubChem CID 10134328) has the molecular formula C24H26FNO2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
PubChem CID10134328
Molecular FormulaC24H26FNO2
Molecular Weight379.48 g/mol
Exact Mass379.19
IUPAC Name2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCN(C/C=C(/C#Cc1ccc(C(C)(C)C)cc1)c1ccccc1F)CC(=O)O
InChIInChI=1S/C24H26FNO2/c1-24(2,3)20-13-10-18(11-14-20)9-12-19(15-16-26(4)17-23(27)28)21-7-5-6-8-22(21)25/h5-8,10-11,13-15H,16-17H2,1-4H3,(H,27,28)/b19-15-
InChIKeyDHCFJRYMDHOIPV-CYVLTUHYSA-N
XLogP4.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-5-(4-fluorophenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 9797289
2-[[(E)-5-(2-fluorophenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 9840181
2-[[(E)-5-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 9846127
2-[[(E)-5-(2,4-difluorophenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 9862809
2-[methyl-[(E)-3-phenyl-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
CID 9885859
2-[[(Z)-3-(2-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 9925336
2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
CID 10112530
2-[[(E)-3-(3-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 10155727
2-[[(E)-3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 10270203
2-[3,3-Bis(3-fluorophenyl)propyl-methylamino]acetic acid
CID 21019838
2-[Methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid
CID 21019864
2-[Methyl-[3-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetic acid
CID 21019876

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid (CID 10134328) is 2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid is CN(C/C=C(/C#Cc1ccc(C(C)(C)C)cc1)c1ccccc1F)CC(=O)O.
What is the InChIKey of 2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The InChIKey is DHCFJRYMDHOIPV-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H26FNO2/c1-24(2,3)20-13-10-18(11-14-20)9-12-19(15-16-26(4)17-23(27)28)21-7-5-6-8-22(21)25/h5-8,10-11,13-15H,16-17H2,1-4H3,(H,27,28)/b19-15-.
What are the key properties of 2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid has a molecular weight of 379.48 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid is sourced from PubChem (CID 10134328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).