6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid

C16H29N3O4S — CID 67422365

IUPAC6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid
SMILESCCOCCNCCCCC(NC(Cc1nccs1)OC)C(=O)O
InChIInChI=1S/C16H29N3O4S/c1-3-23-10-8-17-7-5-4-6-13(16(20)21)19-14(22-2)12-15-18-9-11-24-15/h9,11,13-14,17,19H,3-8,10,12H2,1-2H3,(H,20,21)
InChIKeyAYQAYEQGANTZIV-UHFFFAOYSA-N
MW359.49 g/mol
LogP1.50
Rot. Bonds15

About 6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid

6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid (PubChem CID 67422365) has the molecular formula C16H29N3O4S and a molecular weight of 359.49 g/mol. Its IUPAC name is 6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid
PubChem CID67422365
Molecular FormulaC16H29N3O4S
Molecular Weight359.49 g/mol
Exact Mass359.19
IUPAC Name6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid
SMILESCCOCCNCCCCC(NC(Cc1nccs1)OC)C(=O)O
InChIInChI=1S/C16H29N3O4S/c1-3-23-10-8-17-7-5-4-6-13(16(20)21)19-14(22-2)12-15-18-9-11-24-15/h9,11,13-14,17,19H,3-8,10,12H2,1-2H3,(H,20,21)
InChIKeyAYQAYEQGANTZIV-UHFFFAOYSA-N
XLogP1.50
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid?
The IUPAC name of 6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid (CID 67422365) is 6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid.
What is the SMILES notation for 6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid?
The canonical SMILES for 6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid is CCOCCNCCCCC(NC(Cc1nccs1)OC)C(=O)O.
What is the InChIKey of 6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid?
The InChIKey is AYQAYEQGANTZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4S/c1-3-23-10-8-17-7-5-4-6-13(16(20)21)19-14(22-2)12-15-18-9-11-24-15/h9,11,13-14,17,19H,3-8,10,12H2,1-2H3,(H,20,21).
What are the key properties of 6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid?
6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid has a molecular weight of 359.49 g/mol, XLogP of 1.50, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyethylamino)-2-[[1-methoxy-2-(1,3-thiazol-2-yl)ethyl]amino]hexanoic acid is sourced from PubChem (CID 67422365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).