3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid

C25H24F3NO4S — CID 11950014

IUPAC3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)[C@@H](Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C25H24F3NO4S/c1-15(2)23(20-11-12-21(34-20)24(32)29-14-13-22(30)31)33-19-9-5-17(6-10-19)16-3-7-18(8-4-16)25(26,27)28/h3-12,15,23H,13-14H2,1-2H3,(H,29,32)(H,30,31)/t23-/m1/s1
InChIKeyDLVHUQZTBDEKPB-HSZRJFAPSA-N
MW491.53 g/mol
LogP6.41
Rot. Bonds9

About 3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11950014) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID11950014
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)[C@@H](Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C25H24F3NO4S/c1-15(2)23(20-11-12-21(34-20)24(32)29-14-13-22(30)31)33-19-9-5-17(6-10-19)16-3-7-18(8-4-16)25(26,27)28/h3-12,15,23H,13-14H2,1-2H3,(H,29,32)(H,30,31)/t23-/m1/s1
InChIKeyDLVHUQZTBDEKPB-HSZRJFAPSA-N
XLogP6.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Propionic acid, 3-(4-methoxyphenyl)-3-[(thiophene-2-carbonyl)amino]-
CID 3242317
trans-4-((4-(4-(Trifluoromethoxy)phenyl)thiophene-2-carboxamido)methyl)cyclohexanecarboxylic acid
CID 10387791
(R)-3-(5-fluoro-4-(4-(trifluoromethoxy)phenyl)thiophene-2-carboxamido)-3-phenylpropanoic acid
CID 11305534
(R)-Phenyl-{[4-(4-trifluoromethoxy-phenyl)-thiophene-2-carbonyl]-amino}-acetic acid
CID 11327633
trans-4-((5-Fluoro-4-(4-(trifluoromethoxy)phenyl)thiophene-2-carboxamido)methyl)cyclohexanecarboxylic acid
CID 11487618
(R)-N-(3-amino-3-oxo-1-phenylpropyl)-5-fluoro-4-(4-(trifluoromethoxy)phenyl)thiophene-2-carboxamide
CID 53318212
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 56929501
4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138671613
4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138671692
4-[(1S)-1-[[2-[(3-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 156073538
11-[2-[(3-Methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10094735
[4-(4-Trifluoromethoxy-phenyl)-thiophene-2-carbonyl]-carbamic acid 4-methyl-cyclohexyl ester
CID 44389199

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid (CID 11950014) is 3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid is CC(C)[C@@H](Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is DLVHUQZTBDEKPB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-15(2)23(20-11-12-21(34-20)24(32)29-14-13-22(30)31)33-19-9-5-17(6-10-19)16-3-7-18(8-4-16)25(26,27)28/h3-12,15,23H,13-14H2,1-2H3,(H,29,32)(H,30,31)/t23-/m1/s1.
What are the key properties of 3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 491.53 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1R)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11950014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).