methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate

C11H18N2O2S — CID 104865935

IUPACmethyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)c1cncs1)C(C)C
InChIInChI=1S/C11H18N2O2S/c1-7(2)10(11(14)15-4)13-8(3)9-5-12-6-16-9/h5-8,10,13H,1-4H3/t8?,10-/m0/s1
InChIKeyVFBRISUHGPWOQE-HTLJXXAVSA-N
MW242.34 g/mol
LogP1.99
Rot. Bonds5

About methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate

methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate (PubChem CID 104865935) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate
PubChem CID104865935
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Namemethyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)c1cncs1)C(C)C
InChIInChI=1S/C11H18N2O2S/c1-7(2)10(11(14)15-4)13-8(3)9-5-12-6-16-9/h5-8,10,13H,1-4H3/t8?,10-/m0/s1
InChIKeyVFBRISUHGPWOQE-HTLJXXAVSA-N
XLogP1.99
TPSA51.22 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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-2-[1-(1,3-thiazol-2-yl)ethylamino]butanoate
CID 64993357
methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721323
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
2-bromo-2-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]propanamide
CID 82109909
2,2-dimethyl-N-[1-(1,3-thiazol-5-yl)ethyl]pentan-3-amine
CID 115717805
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
CID 43383228
ethyl 2-(1,3-thiazol-5-yl)propanoate
CID 174611398
N-(2-methylsulfanylethyl)-1-(1,3-thiazol-5-yl)ethanamine
CID 115706170
1-cyclopropyl-N-[1-(1,3-thiazol-5-yl)ethyl]ethanamine
CID 115707513
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
3-chloro-N-[1-(1,3-thiazol-5-yl)ethyl]propanamide
CID 82110386
N-methyl-3-[1-(1,3-thiazol-5-yl)ethylamino]propanamide
CID 115712697

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate (CID 104865935) is methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate is COC(=O)[C@@H](NC(C)c1cncs1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate?
The InChIKey is VFBRISUHGPWOQE-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-7(2)10(11(14)15-4)13-8(3)9-5-12-6-16-9/h5-8,10,13H,1-4H3/t8?,10-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate?
methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate has a molecular weight of 242.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[1-(1,3-thiazol-5-yl)ethylamino]butanoate is sourced from PubChem (CID 104865935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).