methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate

C13H21N3O3S — CID 20796020

IUPACmethyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate
SMILESCOC(=O)C(CCCCN)NC(=O)Cc1csc(C)n1
InChIInChI=1S/C13H21N3O3S/c1-9-15-10(8-20-9)7-12(17)16-11(13(18)19-2)5-3-4-6-14/h8,11H,3-7,14H2,1-2H3,(H,16,17)
InChIKeyOTSLUJJFILCUFK-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.78
Rot. Bonds8

About methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate

methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate (PubChem CID 20796020) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate
PubChem CID20796020
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Namemethyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate
SMILESCOC(=O)C(CCCCN)NC(=O)Cc1csc(C)n1
InChIInChI=1S/C13H21N3O3S/c1-9-15-10(8-20-9)7-12(17)16-11(13(18)19-2)5-3-4-6-14/h8,11H,3-7,14H2,1-2H3,(H,16,17)
InChIKeyOTSLUJJFILCUFK-UHFFFAOYSA-N
XLogP0.78
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate?
The IUPAC name of methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate (CID 20796020) is methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate.
What is the SMILES notation for methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate?
The canonical SMILES for methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate is COC(=O)C(CCCCN)NC(=O)Cc1csc(C)n1.
What is the InChIKey of methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate?
The InChIKey is OTSLUJJFILCUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9-15-10(8-20-9)7-12(17)16-11(13(18)19-2)5-3-4-6-14/h8,11H,3-7,14H2,1-2H3,(H,16,17).
What are the key properties of methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate?
methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate has a molecular weight of 299.40 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate is sourced from PubChem (CID 20796020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).