[(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate

C10H15N3O3S — CID 87096046

IUPAC[(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate
SMILESNCCCC[C@H](N)C(=O)OC(=O)c1nccs1
InChIInChI=1S/C10H15N3O3S/c11-4-2-1-3-7(12)9(14)16-10(15)8-13-5-6-17-8/h5-7H,1-4,11-12H2/t7-/m0/s1
InChIKeyBMDUFTAZUROVSR-ZETCQYMHSA-N
MW257.31 g/mol
LogP0.28
Rot. Bonds6

About [(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate

[(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate (PubChem CID 87096046) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is [(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate
PubChem CID87096046
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name[(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate
SMILESNCCCC[C@H](N)C(=O)OC(=O)c1nccs1
InChIInChI=1S/C10H15N3O3S/c11-4-2-1-3-7(12)9(14)16-10(15)8-13-5-6-17-8/h5-7H,1-4,11-12H2/t7-/m0/s1
InChIKeyBMDUFTAZUROVSR-ZETCQYMHSA-N
XLogP0.28
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate?
The IUPAC name of [(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate (CID 87096046) is [(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate.
What is the SMILES notation for [(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate?
The canonical SMILES for [(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate is NCCCC[C@H](N)C(=O)OC(=O)c1nccs1.
What is the InChIKey of [(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate?
The InChIKey is BMDUFTAZUROVSR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N3O3S/c11-4-2-1-3-7(12)9(14)16-10(15)8-13-5-6-17-8/h5-7H,1-4,11-12H2/t7-/m0/s1.
What are the key properties of [(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate?
[(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate has a molecular weight of 257.31 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,6-diaminohexanoyl] 1,3-thiazole-2-carboxylate is sourced from PubChem (CID 87096046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).