methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate

C13H23N3O3S — CID 71039174

IUPACmethyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C)CC1CSC(C)=N1)C(C)C
InChIInChI=1S/C13H23N3O3S/c1-8(2)11(12(17)19-5)15-13(18)16(4)6-10-7-20-9(3)14-10/h8,10-11H,6-7H2,1-5H3,(H,15,18)/t10?,11-/m0/s1
InChIKeyJMWXTJMZKPHJPV-DTIOYNMSSA-N
MW301.41 g/mol
LogP1.36
Rot. Bonds5

About methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate (PubChem CID 71039174) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
PubChem CID71039174
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Namemethyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C)CC1CSC(C)=N1)C(C)C
InChIInChI=1S/C13H23N3O3S/c1-8(2)11(12(17)19-5)15-13(18)16(4)6-10-7-20-9(3)14-10/h8,10-11H,6-7H2,1-5H3,(H,15,18)/t10?,11-/m0/s1
InChIKeyJMWXTJMZKPHJPV-DTIOYNMSSA-N
XLogP1.36
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate (CID 71039174) is methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)N(C)CC1CSC(C)=N1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate?
The InChIKey is JMWXTJMZKPHJPV-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-8(2)11(12(17)19-5)15-13(18)16(4)6-10-7-20-9(3)14-10/h8,10-11H,6-7H2,1-5H3,(H,15,18)/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[methyl-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate has a molecular weight of 301.41 g/mol, XLogP of 1.36, 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-[(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate is sourced from PubChem (CID 71039174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).