methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate

C14H21NO5S — CID 64673779

IUPACmethyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate
SMILESCCOc1ccc(C(N)CS(=O)(=O)CCC(=O)OC)cc1
InChIInChI=1S/C14H21NO5S/c1-3-20-12-6-4-11(5-7-12)13(15)10-21(17,18)9-8-14(16)19-2/h4-7,13H,3,8-10,15H2,1-2H3
InChIKeyHUIIPUCSKGCKHP-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.06
Rot. Bonds8

About methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate

methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate (PubChem CID 64673779) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate
PubChem CID64673779
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate
SMILESCCOc1ccc(C(N)CS(=O)(=O)CCC(=O)OC)cc1
InChIInChI=1S/C14H21NO5S/c1-3-20-12-6-4-11(5-7-12)13(15)10-21(17,18)9-8-14(16)19-2/h4-7,13H,3,8-10,15H2,1-2H3
InChIKeyHUIIPUCSKGCKHP-UHFFFAOYSA-N
XLogP1.06
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-4-(4-ethoxyphenyl)butanoate
CID 60862003
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate
CID 64676363
2-(2-methoxyethylsulfonyl)-1-(4-propoxyphenyl)ethanamine
CID 64647290
2-ethylsulfonyl-1-(4-methoxyphenyl)ethanamine
CID 64646771
methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate
CID 64675155
methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate
CID 64673981
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
1-(4-ethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 43197123
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 3-ethylsulfonylpropanoate
CID 19377555
3-amino-N-cyclopropyl-3-(4-ethoxyphenyl)propanamide
CID 112508678

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate (CID 64673779) is methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate is CCOc1ccc(C(N)CS(=O)(=O)CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate?
The InChIKey is HUIIPUCSKGCKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-20-12-6-4-11(5-7-12)13(15)10-21(17,18)9-8-14(16)19-2/h4-7,13H,3,8-10,15H2,1-2H3.
What are the key properties of methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate?
methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate has a molecular weight of 315.39 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate is sourced from PubChem (CID 64673779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).