ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate

C11H18N2O2S — CID 130226197

IUPACethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate
SMILESCCOC(=O)CC(N)C(C)(C)c1nccs1
InChIInChI=1S/C11H18N2O2S/c1-4-15-9(14)7-8(12)11(2,3)10-13-5-6-16-10/h5-6,8H,4,7,12H2,1-3H3
InChIKeyQBDYCMFWIQKWBT-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.70
Rot. Bonds5

About ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate

ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate (PubChem CID 130226197) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate
PubChem CID130226197
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nameethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate
SMILESCCOC(=O)CC(N)C(C)(C)c1nccs1
InChIInChI=1S/C11H18N2O2S/c1-4-15-9(14)7-8(12)11(2,3)10-13-5-6-16-10/h5-6,8H,4,7,12H2,1-3H3
InChIKeyQBDYCMFWIQKWBT-UHFFFAOYSA-N
XLogP1.70
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate?
The IUPAC name of ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate (CID 130226197) is ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate.
What is the SMILES notation for ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate?
The canonical SMILES for ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate is CCOC(=O)CC(N)C(C)(C)c1nccs1.
What is the InChIKey of ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate?
The InChIKey is QBDYCMFWIQKWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-15-9(14)7-8(12)11(2,3)10-13-5-6-16-10/h5-6,8H,4,7,12H2,1-3H3.
What are the key properties of ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate?
ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate has a molecular weight of 242.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-methyl-4-(1,3-thiazol-2-yl)pentanoate is sourced from PubChem (CID 130226197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).