methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate

C12H17NO4S — CID 156849990

IUPACmethyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-17-12(14)10(8-13)7-9-3-5-11(6-4-9)18(2,15)16/h3-6,10H,7-8,13H2,1-2H3
InChIKeyGRGLRANMOZPWOV-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.38
Rot. Bonds5

About methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate

methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate (PubChem CID 156849990) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate
PubChem CID156849990
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-17-12(14)10(8-13)7-9-3-5-11(6-4-9)18(2,15)16/h3-6,10H,7-8,13H2,1-2H3
InChIKeyGRGLRANMOZPWOV-UHFFFAOYSA-N
XLogP0.38
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321
methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
CID 43148220
methyl 2-(aminomethyl)-3-(6-methyl-3-pyridinyl)propanoate
CID 104822729
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene
CID 59667829
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
4-amino-3-methoxy-N-(4-methylsulfonylphenyl)butanamide
CID 103154230

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate (CID 156849990) is methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate is COC(=O)C(CN)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate?
The InChIKey is GRGLRANMOZPWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-17-12(14)10(8-13)7-9-3-5-11(6-4-9)18(2,15)16/h3-6,10H,7-8,13H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate?
methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate has a molecular weight of 271.34 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 156849990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).