2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate

C14H24N2O2S — CID 125421995

IUPAC2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCc1nc(CCOC(=O)CC(CN)CC(C)C)cs1
InChIInChI=1S/C14H24N2O2S/c1-10(2)6-12(8-15)7-14(17)18-5-4-13-9-19-11(3)16-13/h9-10,12H,4-8,15H2,1-3H3
InChIKeyZFHGSWXETTYLSQ-UHFFFAOYSA-N
MW284.43 g/mol
LogP2.55
Rot. Bonds8

About 2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate

2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 125421995) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID125421995
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCc1nc(CCOC(=O)CC(CN)CC(C)C)cs1
InChIInChI=1S/C14H24N2O2S/c1-10(2)6-12(8-15)7-14(17)18-5-4-13-9-19-11(3)16-13/h9-10,12H,4-8,15H2,1-3H3
InChIKeyZFHGSWXETTYLSQ-UHFFFAOYSA-N
XLogP2.55
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate (CID 125421995) is 2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate is Cc1nc(CCOC(=O)CC(CN)CC(C)C)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is ZFHGSWXETTYLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-10(2)6-12(8-15)7-14(17)18-5-4-13-9-19-11(3)16-13/h9-10,12H,4-8,15H2,1-3H3.
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 284.43 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-4-yl)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 125421995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).