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

C27H25N3O9S2 — CID 51049503

IUPAC(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)C(=O)O)cc3)cccc12
InChIInChI=1S/C27H25N3O9S2/c1-29(2)25-7-3-6-23-22(25)5-4-8-26(23)41(37,38)39-20-13-9-18(10-14-20)17-24(27(31)32)28-40(35,36)21-15-11-19(12-16-21)30(33)34/h3-16,24,28H,17H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyHRDKXHAFHFCHKY-DEOSSOPVSA-N
MW599.64 g/mol
LogP3.56
Rot. Bonds11

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

(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 51049503) has the molecular formula C27H25N3O9S2 and a molecular weight of 599.64 g/mol. Its IUPAC name is (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID51049503
Molecular FormulaC27H25N3O9S2
Molecular Weight599.64 g/mol
Exact Mass599.10
IUPAC Name(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)C(=O)O)cc3)cccc12
InChIInChI=1S/C27H25N3O9S2/c1-29(2)25-7-3-6-23-22(25)5-4-8-26(23)41(37,38)39-20-13-9-18(10-14-20)17-24(27(31)32)28-40(35,36)21-15-11-19(12-16-21)30(33)34/h3-16,24,28H,17H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyHRDKXHAFHFCHKY-DEOSSOPVSA-N
XLogP3.56
TPSA173.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid (CID 51049503) is (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)C(=O)O)cc3)cccc12.
What is the InChIKey of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is HRDKXHAFHFCHKY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25N3O9S2/c1-29(2)25-7-3-6-23-22(25)5-4-8-26(23)41(37,38)39-20-13-9-18(10-14-20)17-24(27(31)32)28-40(35,36)21-15-11-19(12-16-21)30(33)34/h3-16,24,28H,17H2,1-2H3,(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 599.64 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 51049503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).