methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate

C12H19N3O3S — CID 59721323

IUPACmethyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C)Cc1cncs1)C(C)C
InChIInChI=1S/C12H19N3O3S/c1-8(2)10(11(16)18-4)14-12(17)15(3)6-9-5-13-7-19-9/h5,7-8,10H,6H2,1-4H3,(H,14,17)/t10-/m0/s1
InChIKeyXMZVBDUHEVHVQL-JTQLQIEISA-N
MW285.37 g/mol
LogP1.48
Rot. Bonds5

About methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate (PubChem CID 59721323) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
PubChem CID59721323
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Namemethyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C)Cc1cncs1)C(C)C
InChIInChI=1S/C12H19N3O3S/c1-8(2)10(11(16)18-4)14-12(17)15(3)6-9-5-13-7-19-9/h5,7-8,10H,6H2,1-4H3,(H,14,17)/t10-/m0/s1
InChIKeyXMZVBDUHEVHVQL-JTQLQIEISA-N
XLogP1.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate
CID 126762095
(2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 126762096
(2S)-4-hydroxy-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721295
methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
CID 59131376
3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid
CID 145463170
1,3-thiazol-5-ylmethyl N-[5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate
CID 143613836
1,3-thiazol-5-ylmethyl N-[5-[[3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126603518
methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 59131480
methyl 2-[(2-methoxy-2-oxoethyl)-(1,3-thiazol-5-ylmethyl)amino]acetate
CID 112548860
1,3-thiazol-5-ylmethyl N-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate
CID 129035264
methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate
CID 104865935
methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate
CID 124511602

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate (CID 59721323) is methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)N(C)Cc1cncs1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
The InChIKey is XMZVBDUHEVHVQL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8(2)10(11(16)18-4)14-12(17)15(3)6-9-5-13-7-19-9/h5,7-8,10H,6H2,1-4H3,(H,14,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate has a molecular weight of 285.37 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate is sourced from PubChem (CID 59721323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).