3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid

C30H37NO3S2 — CID 67484765

IUPAC3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(SCCCCc2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H37NO3S2/c1-20-18-25(19-21(2)28(20)22-9-11-23(12-10-22)30(3,4)5)35-17-7-6-8-24-13-14-26(36-24)29(34)31-16-15-27(32)33/h9-14,18-19H,6-8,15-17H2,1-5H3,(H,31,34)(H,32,33)
InChIKeyQUBRUTPNIHRPGK-UHFFFAOYSA-N
MW523.76 g/mol
LogP7.65
Rot. Bonds11

About 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 67484765) has the molecular formula C30H37NO3S2 and a molecular weight of 523.76 g/mol. Its IUPAC name is 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID67484765
Molecular FormulaC30H37NO3S2
Molecular Weight523.76 g/mol
Exact Mass523.22
IUPAC Name3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(SCCCCc2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H37NO3S2/c1-20-18-25(19-21(2)28(20)22-9-11-23(12-10-22)30(3,4)5)35-17-7-6-8-24-13-14-26(36-24)29(34)31-16-15-27(32)33/h9-14,18-19H,6-8,15-17H2,1-5H3,(H,31,34)(H,32,33)
InChIKeyQUBRUTPNIHRPGK-UHFFFAOYSA-N
XLogP7.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 57.65
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-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 67484765) is 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(SCCCCc2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is QUBRUTPNIHRPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3S2/c1-20-18-25(19-21(2)28(20)22-9-11-23(12-10-22)30(3,4)5)35-17-7-6-8-24-13-14-26(36-24)29(34)31-16-15-27(32)33/h9-14,18-19H,6-8,15-17H2,1-5H3,(H,31,34)(H,32,33).
What are the key properties of 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 523.76 g/mol, XLogP of 7.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67484765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).