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

C12H19N3O3S — CID 103954914

IUPACmethyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1csc(CN)n1
InChIInChI=1S/C12H19N3O3S/c1-7(2)4-8(12(17)18-3)15-11(16)9-6-19-10(5-13)14-9/h6-8H,4-5,13H2,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyCWAOBUUANZNRLR-QMMMGPOBSA-N
MW285.37 g/mol
LogP0.92
Rot. Bonds6

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

methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate (PubChem CID 103954914) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate
PubChem CID103954914
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Namemethyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1csc(CN)n1
InChIInChI=1S/C12H19N3O3S/c1-7(2)4-8(12(17)18-3)15-11(16)9-6-19-10(5-13)14-9/h6-8H,4-5,13H2,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyCWAOBUUANZNRLR-QMMMGPOBSA-N
XLogP0.92
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 79036145
2-(aminomethyl)-N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 66377228
methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride
CID 119748437
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]butanoate;hydrochloride
CID 119695198
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
4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid
CID 66375926
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid
CID 107824964
2-(aminomethyl)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119779356
2-(aminomethyl)-N-(1-methylsulfonylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 66380626
2-(aminomethyl)-N-pent-4-en-2-yl-1,3-thiazole-4-carboxamide
CID 115740323
methyl (2R)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate;hydrochloride
CID 120632197

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate (CID 103954914) is methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1csc(CN)n1.
What is the InChIKey of methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate?
The InChIKey is CWAOBUUANZNRLR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7(2)4-8(12(17)18-3)15-11(16)9-6-19-10(5-13)14-9/h6-8H,4-5,13H2,1-3H3,(H,15,16)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate has a molecular weight of 285.37 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 103954914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).