ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride

C13H23Cl2N3O3S — CID 119887590

IUPACethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
SMILESCCOC(=O)c1csc(CNC(=O)[C@@H](N)C(C)(C)C)n1.Cl.Cl
InChIInChI=1S/C13H21N3O3S.2ClH/c1-5-19-12(18)8-7-20-9(16-8)6-15-11(17)10(14)13(2,3)4;;/h7,10H,5-6,14H2,1-4H3,(H,15,17);2*1H/t10-;;/m1../s1
InChIKeyZLTSKVCWFNXWDC-YQFADDPSSA-N
MW372.32 g/mol
LogP2.15
Rot. Bonds5

About ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride

ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride (PubChem CID 119887590) has the molecular formula C13H23Cl2N3O3S and a molecular weight of 372.32 g/mol. Its IUPAC name is ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
PubChem CID119887590
Molecular FormulaC13H23Cl2N3O3S
Molecular Weight372.32 g/mol
Exact Mass371.08
IUPAC Nameethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
SMILESCCOC(=O)c1csc(CNC(=O)[C@@H](N)C(C)(C)C)n1.Cl.Cl
InChIInChI=1S/C13H21N3O3S.2ClH/c1-5-19-12(18)8-7-20-9(16-8)6-15-11(17)10(14)13(2,3)4;;/h7,10H,5-6,14H2,1-4H3,(H,15,17);2*1H/t10-;;/m1../s1
InChIKeyZLTSKVCWFNXWDC-YQFADDPSSA-N
XLogP2.15
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride with MolForge

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Related Compounds

ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
CID 120596964
(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanamide
CID 119897401
methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110481468
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[[(1-aminocyclohexanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 119887611
ethyl 2-[[(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 19864880
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-[[(3-chloro-4-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 165403795
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
ethyl 2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 99816625
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride?
The IUPAC name of ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride (CID 119887590) is ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride is CCOC(=O)c1csc(CNC(=O)[C@@H](N)C(C)(C)C)n1.Cl.Cl.
What is the InChIKey of ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride?
The InChIKey is ZLTSKVCWFNXWDC-YQFADDPSSA-N. The full InChI is InChI=1S/C13H21N3O3S.2ClH/c1-5-19-12(18)8-7-20-9(16-8)6-15-11(17)10(14)13(2,3)4;;/h7,10H,5-6,14H2,1-4H3,(H,15,17);2*1H/t10-;;/m1../s1.
What are the key properties of ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride?
ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride has a molecular weight of 372.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride is sourced from PubChem (CID 119887590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).