methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride

C12H20ClN3O3S — CID 119748437

IUPACmethyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride
SMILESCC[C@H](C)[C@H](NC(=O)c1csc(CN)n1)C(=O)OC.Cl
InChIInChI=1S/C12H19N3O3S.ClH/c1-4-7(2)10(12(17)18-3)15-11(16)8-6-19-9(5-13)14-8;/h6-7,10H,4-5,13H2,1-3H3,(H,15,16);1H/t7-,10-;/m0./s1
InChIKeyNHPJXGCRKQDHOA-YUWZRIFDSA-N
MW321.83 g/mol
LogP1.34
Rot. Bonds6

About methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride

methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride (PubChem CID 119748437) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride
PubChem CID119748437
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Namemethyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride
SMILESCC[C@H](C)[C@H](NC(=O)c1csc(CN)n1)C(=O)OC.Cl
InChIInChI=1S/C12H19N3O3S.ClH/c1-4-7(2)10(12(17)18-3)15-11(16)8-6-19-9(5-13)14-8;/h6-7,10H,4-5,13H2,1-3H3,(H,15,16);1H/t7-,10-;/m0./s1
InChIKeyNHPJXGCRKQDHOA-YUWZRIFDSA-N
XLogP1.34
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride with MolForge

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Related Compounds

methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate
CID 66388109
2-(aminomethyl)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119779356
methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate
CID 103954914
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]butanoate;hydrochloride
CID 119695198
2-(aminomethyl)-N-(2-hydroxy-3-methylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119784039
2-(aminomethyl)-N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 66377228
2-(aminomethyl)-N-(1-methylsulfonylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 66380626
methyl (2R)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate;hydrochloride
CID 120632197
2-(aminomethyl)-N-pent-4-en-2-yl-1,3-thiazole-4-carboxamide
CID 115740323
2-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119791060
2-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81363190
2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115740649

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride?
The IUPAC name of methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride (CID 119748437) is methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride.
What is the SMILES notation for methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride?
The canonical SMILES for methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride is CC[C@H](C)[C@H](NC(=O)c1csc(CN)n1)C(=O)OC.Cl.
What is the InChIKey of methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride?
The InChIKey is NHPJXGCRKQDHOA-YUWZRIFDSA-N. The full InChI is InChI=1S/C12H19N3O3S.ClH/c1-4-7(2)10(12(17)18-3)15-11(16)8-6-19-9(5-13)14-8;/h6-7,10H,4-5,13H2,1-3H3,(H,15,16);1H/t7-,10-;/m0./s1.
What are the key properties of methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride?
methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride has a molecular weight of 321.83 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride is sourced from PubChem (CID 119748437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).