2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid

C27H34N2O5S — CID 72699274

IUPAC2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCCCCN(CCCC)c1cccc2c(S(=O)(=O)Oc3ccc(CC(N)C(=O)O)cc3)cccc12
InChIInChI=1S/C27H34N2O5S/c1-3-5-17-29(18-6-4-2)25-11-7-10-23-22(25)9-8-12-26(23)35(32,33)34-21-15-13-20(14-16-21)19-24(28)27(30)31/h7-16,24H,3-6,17-19,28H2,1-2H3,(H,30,31)
InChIKeyQUJZQZUEQQHLCN-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.97
Rot. Bonds13

About 2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid

2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (PubChem CID 72699274) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
PubChem CID72699274
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCCCCN(CCCC)c1cccc2c(S(=O)(=O)Oc3ccc(CC(N)C(=O)O)cc3)cccc12
InChIInChI=1S/C27H34N2O5S/c1-3-5-17-29(18-6-4-2)25-11-7-10-23-22(25)9-8-12-26(23)35(32,33)34-21-15-13-20(14-16-21)19-24(28)27(30)31/h7-16,24H,3-6,17-19,28H2,1-2H3,(H,30,31)
InChIKeyQUJZQZUEQQHLCN-UHFFFAOYSA-N
XLogP4.97
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (CID 72699274) is 2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is CCCCN(CCCC)c1cccc2c(S(=O)(=O)Oc3ccc(CC(N)C(=O)O)cc3)cccc12.
What is the InChIKey of 2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The InChIKey is QUJZQZUEQQHLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-3-5-17-29(18-6-4-2)25-11-7-10-23-22(25)9-8-12-26(23)35(32,33)34-21-15-13-20(14-16-21)19-24(28)27(30)31/h7-16,24H,3-6,17-19,28H2,1-2H3,(H,30,31).
What are the key properties of 2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid has a molecular weight of 498.65 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[5-(dibutylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 72699274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).