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

C21H29ClN4O8S2 — CID 56843069

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCC(C)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H16ClN3O4S2.C10H13NO4/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11;1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17);2-4,12-13H,5,11H2,1H3,(H,14,15)/t;10-/m.0/s1
InChIKeyDDFNSVFJRVXYQU-CICJTZRQSA-N
MW565.07 g/mol
LogP1.51
Rot. Bonds6

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-3-(2-methylpropyl)-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-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 56843069) has the molecular formula C21H29ClN4O8S2 and a molecular weight of 565.07 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-3-(2-methylpropyl)-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-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID56843069
Molecular FormulaC21H29ClN4O8S2
Molecular Weight565.07 g/mol
Exact Mass564.11
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCC(C)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H16ClN3O4S2.C10H13NO4/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11;1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17);2-4,12-13H,5,11H2,1H3,(H,14,15)/t;10-/m.0/s1
InChIKeyDDFNSVFJRVXYQU-CICJTZRQSA-N
XLogP1.51
TPSA222.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 51.51
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-3-(2-methylpropyl)-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-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 56843069) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-3-(2-methylpropyl)-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-3-(2-methylpropyl)-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-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is CC(C)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is DDFNSVFJRVXYQU-CICJTZRQSA-N. The full InChI is InChI=1S/C11H16ClN3O4S2.C10H13NO4/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11;1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17);2-4,12-13H,5,11H2,1H3,(H,14,15)/t;10-/m.0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;6-chloro-3-(2-methylpropyl)-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-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 565.07 g/mol, XLogP of 1.51, 6 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-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 56843069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).