3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid

C30H37NO4S — CID 59355960

About 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 59355960) has the molecular formula C30H37NO4S and a molecular weight of 507.70 g/mol. Its IUPAC name is 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 59355960
• Molecular Formula: C30H37NO4S
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.24
• IUPAC Name: 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: CCC(COc1cc(C)c(-c2ccc(C(C)(C)C)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)s1
• InChI: InChI=1S/C30H37NO4S/c1-7-21(25-12-13-26(36-25)29(34)31-15-14-27(32)33)18-35-24-16-19(2)28(20(3)17-24)22-8-10-23(11-9-22)30(4,5)6/h8-13,16-17,21H,7,14-15,18H2,1-6H3,(H,31,34)(H,32,33)
• InChIKey: LGJNFYPXUZNCQR-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid (CID 59355960) is 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid is CCC(COc1cc(C)c(-c2ccc(C(C)(C)C)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)s1.

What is the InChIKey of 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is LGJNFYPXUZNCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4S/c1-7-21(25-12-13-26(36-25)29(34)31-15-14-27(32)33)18-35-24-16-19(2)28(20(3)17-24)22-8-10-23(11-9-22)30(4,5)6/h8-13,16-17,21H,7,14-15,18H2,1-6H3,(H,31,34)(H,32,33).

What are the key properties of 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 507.70 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59355960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).