2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid

C14H20N4O2S2 — CID 59550350

IUPAC2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
SMILESNC(CCCCN(Cc1nccs1)Cc1nccs1)C(=O)O
InChIInChI=1S/C14H20N4O2S2/c15-11(14(19)20)3-1-2-6-18(9-12-16-4-7-21-12)10-13-17-5-8-22-13/h4-5,7-8,11H,1-3,6,9-10,15H2,(H,19,20)
InChIKeyXLGAIVBLPHGJAX-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.18
Rot. Bonds10

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

2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid (PubChem CID 59550350) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
PubChem CID59550350
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC Name2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid
SMILESNC(CCCCN(Cc1nccs1)Cc1nccs1)C(=O)O
InChIInChI=1S/C14H20N4O2S2/c15-11(14(19)20)3-1-2-6-18(9-12-16-4-7-21-12)10-13-17-5-8-22-13/h4-5,7-8,11H,1-3,6,9-10,15H2,(H,19,20)
InChIKeyXLGAIVBLPHGJAX-UHFFFAOYSA-N
XLogP2.18
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.18
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-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
The IUPAC name of 2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid (CID 59550350) is 2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid is NC(CCCCN(Cc1nccs1)Cc1nccs1)C(=O)O.
What is the InChIKey of 2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
The InChIKey is XLGAIVBLPHGJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c15-11(14(19)20)3-1-2-6-18(9-12-16-4-7-21-12)10-13-17-5-8-22-13/h4-5,7-8,11H,1-3,6,9-10,15H2,(H,19,20).
What are the key properties of 2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid?
2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid has a molecular weight of 340.47 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[bis(1,3-thiazol-2-ylmethyl)amino]hexanoic acid is sourced from PubChem (CID 59550350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).