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

C29H32F3NO4S — CID 11950017

IUPAC3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCCCCCC[C@@H](Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C29H32F3NO4S/c1-2-3-4-5-6-7-24(25-16-17-26(38-25)28(36)33-19-18-27(34)35)37-23-14-10-21(11-15-23)20-8-12-22(13-9-20)29(30,31)32/h8-17,24H,2-7,18-19H2,1H3,(H,33,36)(H,34,35)/t24-/m1/s1
InChIKeyJTRCLMLKLIYUSF-XMMPIXPASA-N
MW547.64 g/mol
LogP8.12
Rot. Bonds14

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

3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11950017) has the molecular formula C29H32F3NO4S and a molecular weight of 547.64 g/mol. Its IUPAC name is 3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID11950017
Molecular FormulaC29H32F3NO4S
Molecular Weight547.64 g/mol
Exact Mass547.20
IUPAC Name3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCCCCCC[C@@H](Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C29H32F3NO4S/c1-2-3-4-5-6-7-24(25-16-17-26(38-25)28(36)33-19-18-27(34)35)37-23-14-10-21(11-15-23)20-8-12-22(13-9-20)29(30,31)32/h8-17,24H,2-7,18-19H2,1H3,(H,33,36)(H,34,35)/t24-/m1/s1
InChIKeyJTRCLMLKLIYUSF-XMMPIXPASA-N
XLogP8.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid (CID 11950017) is 3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid is CCCCCCC[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)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is JTRCLMLKLIYUSF-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32F3NO4S/c1-2-3-4-5-6-7-24(25-16-17-26(38-25)28(36)33-19-18-27(34)35)37-23-14-10-21(11-15-23)20-8-12-22(13-9-20)29(30,31)32/h8-17,24H,2-7,18-19H2,1H3,(H,33,36)(H,34,35)/t24-/m1/s1.
What are the key properties of 3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 547.64 g/mol, XLogP of 8.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11950017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).