methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate

C9H13NO2S — CID 57362735

IUPACmethyl 3-amino-3-(4-methylthiophen-2-yl)propanoate
SMILESCOC(=O)CC(N)c1cc(C)cs1
InChIInChI=1S/C9H13NO2S/c1-6-3-8(13-5-6)7(10)4-9(11)12-2/h3,5,7H,4,10H2,1-2H3
InChIKeyQZFFWSZANCULII-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.62
Rot. Bonds3

About methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate

methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate (PubChem CID 57362735) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-methylthiophen-2-yl)propanoate
PubChem CID57362735
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Namemethyl 3-amino-3-(4-methylthiophen-2-yl)propanoate
SMILESCOC(=O)CC(N)c1cc(C)cs1
InChIInChI=1S/C9H13NO2S/c1-6-3-8(13-5-6)7(10)4-9(11)12-2/h3,5,7H,4,10H2,1-2H3
InChIKeyQZFFWSZANCULII-UHFFFAOYSA-N
XLogP1.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(4-methyl-1,3-thiazol-2-yl)propanoate
CID 104770778
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 43146898
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
methyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)propanoate;hydrochloride
CID 171251668
methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102841350
CID 10500453
CID 10500453
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
methyl (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanoate;hydrochloride
CID 171243576
methyl 3-amino-3-(2-fluoro-5-methylphenyl)propanoate
CID 103846565
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate?
The IUPAC name of methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate (CID 57362735) is methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate?
The canonical SMILES for methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate is COC(=O)CC(N)c1cc(C)cs1.
What is the InChIKey of methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate?
The InChIKey is QZFFWSZANCULII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6-3-8(13-5-6)7(10)4-9(11)12-2/h3,5,7H,4,10H2,1-2H3.
What are the key properties of methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate?
methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate has a molecular weight of 199.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate is sourced from PubChem (CID 57362735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).