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

C28H28N2O7S2 — CID 51049501

IUPAC(2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)O)cc3)cccc12
InChIInChI=1S/C28H28N2O7S2/c1-30(2)26-12-6-11-24-23(26)10-7-13-27(24)39(35,36)37-22-16-14-20(15-17-22)18-25(28(31)32)29-38(33,34)19-21-8-4-3-5-9-21/h3-17,25,29H,18-19H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyWLVXIXCZKIYLAR-VWLOTQADSA-N
MW568.67 g/mol
LogP3.79
Rot. Bonds11

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

(2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (PubChem CID 51049501) has the molecular formula C28H28N2O7S2 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
PubChem CID51049501
Molecular FormulaC28H28N2O7S2
Molecular Weight568.67 g/mol
Exact Mass568.13
IUPAC Name(2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)O)cc3)cccc12
InChIInChI=1S/C28H28N2O7S2/c1-30(2)26-12-6-11-24-23(26)10-7-13-27(24)39(35,36)37-22-16-14-20(15-17-22)18-25(28(31)32)29-38(33,34)19-21-8-4-3-5-9-21/h3-17,25,29H,18-19H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyWLVXIXCZKIYLAR-VWLOTQADSA-N
XLogP3.79
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (CID 51049501) is (2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)O)cc3)cccc12.
What is the InChIKey of (2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The InChIKey is WLVXIXCZKIYLAR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O7S2/c1-30(2)26-12-6-11-24-23(26)10-7-13-27(24)39(35,36)37-22-16-14-20(15-17-22)18-25(28(31)32)29-38(33,34)19-21-8-4-3-5-9-21/h3-17,25,29H,18-19H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
(2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid has a molecular weight of 568.67 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylsulfonylamino)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 51049501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).