3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid

C27H39NO5S2 — CID 142836783

About 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid

3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid (PubChem CID 142836783) has the molecular formula C27H39NO5S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid
• PubChem CID: 142836783
• Molecular Formula: C27H39NO5S2
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.23
• IUPAC Name: 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid
• SMILES: CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc(C)c(S(=O)N(C)CCC(=O)O)s1
• InChI: InChI=1S/C27H39NO5S2/c1-9-27(10-2,20-11-12-21(18(3)15-20)33-17-22(29)26(5,6)7)23-16-19(4)25(34-23)35(32)28(8)14-13-24(30)31/h11-12,15-16H,9-10,13-14,17H2,1-8H3,(H,30,31)
• InChIKey: CUBIHHPLAJLHDV-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid?

The IUPAC name of 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid (CID 142836783) is 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid.

What is the SMILES notation for 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid?

The canonical SMILES for 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc(C)c(S(=O)N(C)CCC(=O)O)s1.

What is the InChIKey of 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid?

The InChIKey is CUBIHHPLAJLHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5S2/c1-9-27(10-2,20-11-12-21(18(3)15-20)33-17-22(29)26(5,6)7)23-16-19(4)25(34-23)35(32)28(8)14-13-24(30)31/h11-12,15-16H,9-10,13-14,17H2,1-8H3,(H,30,31).

What are the key properties of 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid?

3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid has a molecular weight of 521.75 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid is sourced from PubChem (CID 142836783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).