3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid

C30H34F3NO3S2 — CID 67484847

IUPAC3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(S[C@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H34F3NO3S2/c1-18-16-22(17-19(2)27(18)20-6-8-21(9-7-20)29(3,4)5)38-24(12-14-30(31,32)33)23-10-11-25(39-23)28(37)34-15-13-26(35)36/h6-11,16-17,24H,12-15H2,1-5H3,(H,34,37)(H,35,36)/t24-/m1/s1
InChIKeyFCAGKQUBXKXQCE-XMMPIXPASA-N
MW577.73 g/mol
LogP8.71
Rot. Bonds10

About 3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 67484847) has the molecular formula C30H34F3NO3S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID67484847
Molecular FormulaC30H34F3NO3S2
Molecular Weight577.73 g/mol
Exact Mass577.19
IUPAC Name3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(S[C@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H34F3NO3S2/c1-18-16-22(17-19(2)27(18)20-6-8-21(9-7-20)29(3,4)5)38-24(12-14-30(31,32)33)23-10-11-25(39-23)28(37)34-15-13-26(35)36/h6-11,16-17,24H,12-15H2,1-5H3,(H,34,37)(H,35,36)/t24-/m1/s1
InChIKeyFCAGKQUBXKXQCE-XMMPIXPASA-N
XLogP8.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 67484847) is 3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(S[C@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is FCAGKQUBXKXQCE-XMMPIXPASA-N. The full InChI is InChI=1S/C30H34F3NO3S2/c1-18-16-22(17-19(2)27(18)20-6-8-21(9-7-20)29(3,4)5)38-24(12-14-30(31,32)33)23-10-11-25(39-23)28(37)34-15-13-26(35)36/h6-11,16-17,24H,12-15H2,1-5H3,(H,34,37)(H,35,36)/t24-/m1/s1.
What are the key properties of 3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 577.73 g/mol, XLogP of 8.71, 10 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-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67484847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).