2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

C24H28ClNO4S — CID 142777955

About 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 142777955) has the molecular formula C24H28ClNO4S and a molecular weight of 462.01 g/mol. Its IUPAC name is 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 142777955
• Molecular Formula: C24H28ClNO4S
• Molecular Weight: 462.01 g/mol
• Exact Mass: 461.14
• IUPAC Name: 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: Cc1ccc(OC(=O)CCNC2CCc3cc(SC(C)(C)C(=O)O)c(Cl)cc3C2)cc1
• InChI: InChI=1S/C24H28ClNO4S/c1-15-4-8-19(9-5-15)30-22(27)10-11-26-18-7-6-16-14-21(20(25)13-17(16)12-18)31-24(2,3)23(28)29/h4-5,8-9,13-14,18,26H,6-7,10-12H2,1-3H3,(H,28,29)
• InChIKey: LHOSREDULKQCME-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.01
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (CID 142777955) is 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is Cc1ccc(OC(=O)CCNC2CCc3cc(SC(C)(C)C(=O)O)c(Cl)cc3C2)cc1.

What is the InChIKey of 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is LHOSREDULKQCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO4S/c1-15-4-8-19(9-5-15)30-22(27)10-11-26-18-7-6-16-14-21(20(25)13-17(16)12-18)31-24(2,3)23(28)29/h4-5,8-9,13-14,18,26H,6-7,10-12H2,1-3H3,(H,28,29).

What are the key properties of 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?

2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 462.01 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 142777955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).