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(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C13H18ClN3OS — CID 119266077

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCc1cccc2sc(NC(=O)[C@@H](N)C(C)C)nc12.Cl
InChIInChI=1S/C13H17N3OS.ClH/c1-7(2)10(14)12(17)16-13-15-11-8(3)5-4-6-9(11)18-13;/h4-7,10H,14H2,1-3H3,(H,15,16,17);1H/t10-;/m0./s1
InChIKeyKMSFJOKBMNRFGQ-PPHPATTJSA-N
MW299.83 g/mol
LogP2.95
Rot. Bonds3

About (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 119266077) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
PubChem CID119266077
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
SMILESCc1cccc2sc(NC(=O)[C@@H](N)C(C)C)nc12.Cl
InChIInChI=1S/C13H17N3OS.ClH/c1-7(2)10(14)12(17)16-13-15-11-8(3)5-4-6-9(11)18-13;/h4-7,10H,14H2,1-3H3,(H,15,16,17);1H/t10-;/m0./s1
InChIKeyKMSFJOKBMNRFGQ-PPHPATTJSA-N
XLogP2.95
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 119266077) is (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is Cc1cccc2sc(NC(=O)[C@@H](N)C(C)C)nc12.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
The InChIKey is KMSFJOKBMNRFGQ-PPHPATTJSA-N. The full InChI is InChI=1S/C13H17N3OS.ClH/c1-7(2)10(14)12(17)16-13-15-11-8(3)5-4-6-9(11)18-13;/h4-7,10H,14H2,1-3H3,(H,15,16,17);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride?
(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 299.83 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 119266077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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