(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid

C31H28N2O7S2 — CID 51049511

IUPAC(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5ccccc45)C(=O)O)cc3)cccc12
InChIInChI=1S/C31H28N2O7S2/c1-33(2)28-13-6-12-26-25(28)11-7-15-30(26)42(38,39)40-23-18-16-21(17-19-23)20-27(31(34)35)32-41(36,37)29-14-5-9-22-8-3-4-10-24(22)29/h3-19,27,32H,20H2,1-2H3,(H,34,35)/t27-/m0/s1
InChIKeyAFQUKOOYUWEPGX-MHZLTWQESA-N
MW604.71 g/mol
LogP4.80
Rot. Bonds10

About (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid

(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid (PubChem CID 51049511) has the molecular formula C31H28N2O7S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid
PubChem CID51049511
Molecular FormulaC31H28N2O7S2
Molecular Weight604.71 g/mol
Exact Mass604.13
IUPAC Name(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5ccccc45)C(=O)O)cc3)cccc12
InChIInChI=1S/C31H28N2O7S2/c1-33(2)28-13-6-12-26-25(28)11-7-15-30(26)42(38,39)40-23-18-16-21(17-19-23)20-27(31(34)35)32-41(36,37)29-14-5-9-22-8-3-4-10-24(22)29/h3-19,27,32H,20H2,1-2H3,(H,34,35)/t27-/m0/s1
InChIKeyAFQUKOOYUWEPGX-MHZLTWQESA-N
XLogP4.80
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid (CID 51049511) is (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5ccccc45)C(=O)O)cc3)cccc12.
What is the InChIKey of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
The InChIKey is AFQUKOOYUWEPGX-MHZLTWQESA-N. The full InChI is InChI=1S/C31H28N2O7S2/c1-33(2)28-13-6-12-26-25(28)11-7-15-30(26)42(38,39)40-23-18-16-21(17-19-23)20-27(31(34)35)32-41(36,37)29-14-5-9-22-8-3-4-10-24(22)29/h3-19,27,32H,20H2,1-2H3,(H,34,35)/t27-/m0/s1.
What are the key properties of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid has a molecular weight of 604.71 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(naphthalen-1-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 51049511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).