methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate

C11H17NO3S — CID 115123526

IUPACmethyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate
SMILESCOC(=O)CCC(O)CNc1sccc1C
InChIInChI=1S/C11H17NO3S/c1-8-5-6-16-11(8)12-7-9(13)3-4-10(14)15-2/h5-6,9,12-13H,3-4,7H2,1-2H3
InChIKeyVPRWRHZSLKFHBY-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.78
Rot. Bonds6

About methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate

methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate (PubChem CID 115123526) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate
PubChem CID115123526
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Namemethyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate
SMILESCOC(=O)CCC(O)CNc1sccc1C
InChIInChI=1S/C11H17NO3S/c1-8-5-6-16-11(8)12-7-9(13)3-4-10(14)15-2/h5-6,9,12-13H,3-4,7H2,1-2H3
InChIKeyVPRWRHZSLKFHBY-UHFFFAOYSA-N
XLogP1.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate?
The IUPAC name of methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate (CID 115123526) is methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate.
What is the SMILES notation for methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate?
The canonical SMILES for methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate is COC(=O)CCC(O)CNc1sccc1C.
What is the InChIKey of methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate?
The InChIKey is VPRWRHZSLKFHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8-5-6-16-11(8)12-7-9(13)3-4-10(14)15-2/h5-6,9,12-13H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate?
methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate has a molecular weight of 243.33 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-[(3-methylthiophen-2-yl)amino]pentanoate is sourced from PubChem (CID 115123526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).