2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid

C16H27N3O4S — CID 67422068

IUPAC2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)CN(CCCCC(N)C(=O)O)Cc1nccs1
InChIInChI=1S/C16H27N3O4S/c1-16(2,3)23-14(20)11-19(10-13-18-7-9-24-13)8-5-4-6-12(17)15(21)22/h7,9,12H,4-6,8,10-11,17H2,1-3H3,(H,21,22)
InChIKeyNNFHLCFDHUXNML-UHFFFAOYSA-N
MW357.48 g/mol
LogP1.87
Rot. Bonds10

About 2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid

2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid (PubChem CID 67422068) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
PubChem CID67422068
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)CN(CCCCC(N)C(=O)O)Cc1nccs1
InChIInChI=1S/C16H27N3O4S/c1-16(2,3)23-14(20)11-19(10-13-18-7-9-24-13)8-5-4-6-12(17)15(21)22/h7,9,12H,4-6,8,10-11,17H2,1-3H3,(H,21,22)
InChIKeyNNFHLCFDHUXNML-UHFFFAOYSA-N
XLogP1.87
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid (CID 67422068) is 2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid is CC(C)(C)OC(=O)CN(CCCCC(N)C(=O)O)Cc1nccs1.
What is the InChIKey of 2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
The InChIKey is NNFHLCFDHUXNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-16(2,3)23-14(20)11-19(10-13-18-7-9-24-13)8-5-4-6-12(17)15(21)22/h7,9,12H,4-6,8,10-11,17H2,1-3H3,(H,21,22).
What are the key properties of 2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid has a molecular weight of 357.48 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1,3-thiazol-2-ylmethyl)amino]hexanoic acid is sourced from PubChem (CID 67422068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).