2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid

C14H22N4O2S2 — CID 70829342

IUPAC2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
SMILESNC(CCCCN(CC1=NCCS1)Cc1nccs1)C(=O)O
InChIInChI=1S/C14H22N4O2S2/c15-11(14(19)20)3-1-2-6-18(9-12-16-4-7-21-12)10-13-17-5-8-22-13/h4,7,11H,1-3,5-6,8-10,15H2,(H,19,20)
InChIKeyPDEJCSSSQAROKO-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.67
Rot. Bonds10

About 2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid

2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid (PubChem CID 70829342) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
PubChem CID70829342
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC Name2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
SMILESNC(CCCCN(CC1=NCCS1)Cc1nccs1)C(=O)O
InChIInChI=1S/C14H22N4O2S2/c15-11(14(19)20)3-1-2-6-18(9-12-16-4-7-21-12)10-13-17-5-8-22-13/h4,7,11H,1-3,5-6,8-10,15H2,(H,19,20)
InChIKeyPDEJCSSSQAROKO-UHFFFAOYSA-N
XLogP1.67
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.67
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-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
The IUPAC name of 2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid (CID 70829342) is 2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid is NC(CCCCN(CC1=NCCS1)Cc1nccs1)C(=O)O.
What is the InChIKey of 2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
The InChIKey is PDEJCSSSQAROKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c15-11(14(19)20)3-1-2-6-18(9-12-16-4-7-21-12)10-13-17-5-8-22-13/h4,7,11H,1-3,5-6,8-10,15H2,(H,19,20).
What are the key properties of 2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid has a molecular weight of 342.49 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4,5-dihydro-1,3-thiazol-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]hexanoic acid is sourced from PubChem (CID 70829342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).