methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate

C12H18N2O2S — CID 99834109

IUPACmethyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1cncs1)C1CCC1
InChIInChI=1S/C12H18N2O2S/c1-9(12(15)16-2)14(10-4-3-5-10)7-11-6-13-8-17-11/h6,8-10H,3-5,7H2,1-2H3/t9-/m0/s1
InChIKeyZUGDLONOUHABTQ-VIFPVBQESA-N
MW254.35 g/mol
LogP2.06
Rot. Bonds5

About methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate

methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate (PubChem CID 99834109) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate
PubChem CID99834109
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Namemethyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1cncs1)C1CCC1
InChIInChI=1S/C12H18N2O2S/c1-9(12(15)16-2)14(10-4-3-5-10)7-11-6-13-8-17-11/h6,8-10H,3-5,7H2,1-2H3/t9-/m0/s1
InChIKeyZUGDLONOUHABTQ-VIFPVBQESA-N
XLogP2.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate (CID 99834109) is methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate is COC(=O)[C@H](C)N(Cc1cncs1)C1CCC1.
What is the InChIKey of methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate?
The InChIKey is ZUGDLONOUHABTQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9(12(15)16-2)14(10-4-3-5-10)7-11-6-13-8-17-11/h6,8-10H,3-5,7H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate?
methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate has a molecular weight of 254.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate is sourced from PubChem (CID 99834109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).