2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid

C34H38N2O8S2 — CID 122184782

IUPAC2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C34H38N2O8S2/c1-33(2,3)23-11-15-25(16-12-23)45(41,42)35(21-31(37)38)29-19-20-30(28-10-8-7-9-27(28)29)36(22-32(39)40)46(43,44)26-17-13-24(14-18-26)34(4,5)6/h7-20H,21-22H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyLPKUZUTXBLBZSN-UHFFFAOYSA-N
MW666.82 g/mol
LogP5.99
Rot. Bonds10

About 2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid

2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid (PubChem CID 122184782) has the molecular formula C34H38N2O8S2 and a molecular weight of 666.82 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
PubChem CID122184782
Molecular FormulaC34H38N2O8S2
Molecular Weight666.82 g/mol
Exact Mass666.21
IUPAC Name2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C34H38N2O8S2/c1-33(2,3)23-11-15-25(16-12-23)45(41,42)35(21-31(37)38)29-19-20-30(28-10-8-7-9-27(28)29)36(22-32(39)40)46(43,44)26-17-13-24(14-18-26)34(4,5)6/h7-20H,21-22H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyLPKUZUTXBLBZSN-UHFFFAOYSA-N
XLogP5.99
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid (CID 122184782) is 2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid is CC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
The InChIKey is LPKUZUTXBLBZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O8S2/c1-33(2,3)23-11-15-25(16-12-23)45(41,42)35(21-31(37)38)29-19-20-30(28-10-8-7-9-27(28)29)36(22-32(39)40)46(43,44)26-17-13-24(14-18-26)34(4,5)6/h7-20H,21-22H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid?
2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid has a molecular weight of 666.82 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 122184782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).