2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C28H32N2O5S — CID 77258629

About 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 77258629) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 77258629
• Molecular Formula: C28H32N2O5S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: Cc1cc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)nc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C28H32N2O5S/c1-18-13-20(15-21(14-18)28(2,3)4)19-11-12-26(29-16-19)30(36(33)34)24-9-5-8-23-22(24)7-6-10-25(23)35-17-27(31)32/h6-7,10-16,24H,5,8-9,17H2,1-4H3,(H,31,32)(H,33,34)
• InChIKey: VHRDSGYURARSSI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 77258629) is 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is Cc1cc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)O)nc2)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is VHRDSGYURARSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-18-13-20(15-21(14-18)28(2,3)4)19-11-12-26(29-16-19)30(36(33)34)24-9-5-8-23-22(24)7-6-10-25(23)35-17-27(31)32/h6-7,10-16,24H,5,8-9,17H2,1-4H3,(H,31,32)(H,33,34).

What are the key properties of 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 508.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 77258629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).