methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate

C15H17NO3S — CID 67438895

IUPACmethyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate
SMILESCOC(=O)C(CNCc1ccccc1)c1ccsc1O
InChIInChI=1S/C15H17NO3S/c1-19-14(17)13(12-7-8-20-15(12)18)10-16-9-11-5-3-2-4-6-11/h2-8,13,16,18H,9-10H2,1H3
InChIKeyRNZIQNUOTZVMIR-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.50
Rot. Bonds6

About methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate

methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate (PubChem CID 67438895) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate
PubChem CID67438895
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate
SMILESCOC(=O)C(CNCc1ccccc1)c1ccsc1O
InChIInChI=1S/C15H17NO3S/c1-19-14(17)13(12-7-8-20-15(12)18)10-16-9-11-5-3-2-4-6-11/h2-8,13,16,18H,9-10H2,1H3
InChIKeyRNZIQNUOTZVMIR-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242
3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 21395618
methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
CID 10086111
methyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 10248295
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
methyl 3-(benzylcarbamoylamino)-2-naphthalen-1-ylpropanoate
CID 19963470
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate
CID 59469278
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate?
The IUPAC name of methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate (CID 67438895) is methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate.
What is the SMILES notation for methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate?
The canonical SMILES for methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate is COC(=O)C(CNCc1ccccc1)c1ccsc1O.
What is the InChIKey of methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate?
The InChIKey is RNZIQNUOTZVMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-19-14(17)13(12-7-8-20-15(12)18)10-16-9-11-5-3-2-4-6-11/h2-8,13,16,18H,9-10H2,1H3.
What are the key properties of methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate?
methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate has a molecular weight of 291.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate is sourced from PubChem (CID 67438895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).