(2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid

C17H24N2O2S — CID 167496419

IUPAC(2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid
SMILESCc1nc2cc(CN[C@@H](CCC(C)(C)C)C(=O)O)ccc2s1
InChIInChI=1S/C17H24N2O2S/c1-11-19-14-9-12(5-6-15(14)22-11)10-18-13(16(20)21)7-8-17(2,3)4/h5-6,9,13,18H,7-8,10H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyTZUVYMJQWXKPLX-ZDUSSCGKSA-N
MW320.46 g/mol
LogP3.97
Rot. Bonds6

About (2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid

(2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid (PubChem CID 167496419) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid
PubChem CID167496419
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid
SMILESCc1nc2cc(CN[C@@H](CCC(C)(C)C)C(=O)O)ccc2s1
InChIInChI=1S/C17H24N2O2S/c1-11-19-14-9-12(5-6-15(14)22-11)10-18-13(16(20)21)7-8-17(2,3)4/h5-6,9,13,18H,7-8,10H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyTZUVYMJQWXKPLX-ZDUSSCGKSA-N
XLogP3.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid (CID 167496419) is (2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid is Cc1nc2cc(CN[C@@H](CCC(C)(C)C)C(=O)O)ccc2s1.
What is the InChIKey of (2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid?
The InChIKey is TZUVYMJQWXKPLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-11-19-14-9-12(5-6-15(14)22-11)10-18-13(16(20)21)7-8-17(2,3)4/h5-6,9,13,18H,7-8,10H2,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid?
(2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid has a molecular weight of 320.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-[(2-methyl-1,3-benzothiazol-5-yl)methylamino]hexanoic acid is sourced from PubChem (CID 167496419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).