2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid

C31H46ClNO8S — CID 142476943

About 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid

2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid (PubChem CID 142476943) has the molecular formula C31H46ClNO8S and a molecular weight of 628.23 g/mol. Its IUPAC name is 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid
• PubChem CID: 142476943
• Molecular Formula: C31H46ClNO8S
• Molecular Weight: 628.23 g/mol
• Exact Mass: 627.26
• IUPAC Name: 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid
• SMILES: COc1cc(NC(C(=O)O)c2ccc(Cl)cc2OCCOS(C)(C)C(C)(C)C)cc(OCCCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C31H46ClNO8S/c1-30(2,3)41-27(34)11-10-14-38-24-19-22(18-23(20-24)37-7)33-28(29(35)36)25-13-12-21(32)17-26(25)39-15-16-40-42(8,9)31(4,5)6/h12-13,17-20,28,33H,10-11,14-16H2,1-9H3,(H,35,36)
• InChIKey: RGCYFYHVZYSBPG-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.23
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid?

The IUPAC name of 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid (CID 142476943) is 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid.

What is the SMILES notation for 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid?

The canonical SMILES for 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid is COc1cc(NC(C(=O)O)c2ccc(Cl)cc2OCCOS(C)(C)C(C)(C)C)cc(OCCCC(=O)OC(C)(C)C)c1.

What is the InChIKey of 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid?

The InChIKey is RGCYFYHVZYSBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46ClNO8S/c1-30(2,3)41-27(34)11-10-14-38-24-19-22(18-23(20-24)37-7)33-28(29(35)36)25-13-12-21(32)17-26(25)39-15-16-40-42(8,9)31(4,5)6/h12-13,17-20,28,33H,10-11,14-16H2,1-9H3,(H,35,36).

What are the key properties of 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid?

2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid has a molecular weight of 628.23 g/mol, XLogP of 7.26, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]-4-chlorophenyl]-2-[3-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]anilino]acetic acid is sourced from PubChem (CID 142476943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).