(2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride

C12H23Cl2N3OS — CID 119898119

IUPAC(2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride
SMILESCc1cnc(C(C)NC(=O)[C@@H](N)C(C)(C)C)s1.Cl.Cl
InChIInChI=1S/C12H21N3OS.2ClH/c1-7-6-14-11(17-7)8(2)15-10(16)9(13)12(3,4)5;;/h6,8-9H,13H2,1-5H3,(H,15,16);2*1H/t8?,9-;;/m1../s1
InChIKeyCYMKEXZVYBSBTN-DPHXLZRASA-N
MW328.31 g/mol
LogP2.85
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride

(2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride (PubChem CID 119898119) has the molecular formula C12H23Cl2N3OS and a molecular weight of 328.31 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride
PubChem CID119898119
Molecular FormulaC12H23Cl2N3OS
Molecular Weight328.31 g/mol
Exact Mass327.09
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride
SMILESCc1cnc(C(C)NC(=O)[C@@H](N)C(C)(C)C)s1.Cl.Cl
InChIInChI=1S/C12H21N3OS.2ClH/c1-7-6-14-11(17-7)8(2)15-10(16)9(13)12(3,4)5;;/h6,8-9H,13H2,1-5H3,(H,15,16);2*1H/t8?,9-;;/m1../s1
InChIKeyCYMKEXZVYBSBTN-DPHXLZRASA-N
XLogP2.85
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119898126
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CID 119898142
(2S)-2-amino-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide
CID 103814989
2-(aminomethyl)-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 112702019
3-amino-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-phenylpropanamide;dihydrochloride
CID 119898098
2-[(2-methylpropan-2-yl)oxy]-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 112629805
6-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrimidine-4-carboxylic acid
CID 139564980
(2R)-2-amino-3,3-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]butanamide
CID 113353567
2-amino-3,3-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]butanamide
CID 103930332
(2S)-2-amino-N-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethyl]-3,3-dimethylbutanamide
CID 119812931
2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 77135788
1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113251523

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride (CID 119898119) is (2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride is Cc1cnc(C(C)NC(=O)[C@@H](N)C(C)(C)C)s1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride?
The InChIKey is CYMKEXZVYBSBTN-DPHXLZRASA-N. The full InChI is InChI=1S/C12H21N3OS.2ClH/c1-7-6-14-11(17-7)8(2)15-10(16)9(13)12(3,4)5;;/h6,8-9H,13H2,1-5H3,(H,15,16);2*1H/t8?,9-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride has a molecular weight of 328.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride is sourced from PubChem (CID 119898119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).