(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C17H21ClN4O8S2 — CID 24848078

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESC[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIInChI=1S/C10H13NO4.C7H8ClN3O4S2/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h2-4,12-13H,5,11H2,1H3,(H,14,15);1-2,10-11H,3H2,(H2,9,12,13)/t10-;/m0./s1
InChIKeyJCUHKUGRLSZJIU-PPHPATTJSA-N
MW508.96 g/mol
LogP0.09
Rot. Bonds4

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 24848078) has the molecular formula C17H21ClN4O8S2 and a molecular weight of 508.96 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID24848078
Molecular FormulaC17H21ClN4O8S2
Molecular Weight508.96 g/mol
Exact Mass508.05
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESC[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIInChI=1S/C10H13NO4.C7H8ClN3O4S2/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h2-4,12-13H,5,11H2,1H3,(H,14,15);1-2,10-11H,3H2,(H2,9,12,13)/t10-;/m0./s1
InChIKeyJCUHKUGRLSZJIU-PPHPATTJSA-N
XLogP0.09
TPSA222.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 50.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 24848078) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is JCUHKUGRLSZJIU-PPHPATTJSA-N. The full InChI is InChI=1S/C10H13NO4.C7H8ClN3O4S2/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h2-4,12-13H,5,11H2,1H3,(H,14,15);1-2,10-11H,3H2,(H2,9,12,13)/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 508.96 g/mol, XLogP of 0.09, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 24848078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).