3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid

C29H35NO3S2 — CID 59355924

About 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 59355924) has the molecular formula C29H35NO3S2 and a molecular weight of 509.74 g/mol. Its IUPAC name is 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 59355924
• Molecular Formula: C29H35NO3S2
• Molecular Weight: 509.74 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(SC(c2ccc(C(=O)NCCC(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H35NO3S2/c1-17(2)21-7-9-22(10-8-21)27-19(5)15-23(16-20(27)6)34-28(18(3)4)24-11-12-25(35-24)29(33)30-14-13-26(31)32/h7-12,15-18,28H,13-14H2,1-6H3,(H,30,33)(H,31,32)
• InChIKey: ZOIZUVVGWNGIIT-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.74
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid (CID 59355924) is 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(SC(c2ccc(C(=O)NCCC(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(C)C)cc1.

What is the InChIKey of 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is ZOIZUVVGWNGIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3S2/c1-17(2)21-7-9-22(10-8-21)27-19(5)15-23(16-20(27)6)34-28(18(3)4)24-11-12-25(35-24)29(33)30-14-13-26(31)32/h7-12,15-18,28H,13-14H2,1-6H3,(H,30,33)(H,31,32).

What are the key properties of 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 509.74 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59355924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).