methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate

C12H17NO2S — CID 63370198

IUPACmethyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc([C@@H](C)N)cc1
InChIInChI=1S/C12H17NO2S/c1-9(13)10-3-5-11(6-4-10)16-8-7-12(14)15-2/h3-6,9H,7-8,13H2,1-2H3/t9-/m1/s1
InChIKeyGPINKBXUYKCDMA-SECBINFHSA-N
MW239.34 g/mol
LogP2.36
Rot. Bonds5

About methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate

methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate (PubChem CID 63370198) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
PubChem CID63370198
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc([C@@H](C)N)cc1
InChIInChI=1S/C12H17NO2S/c1-9(13)10-3-5-11(6-4-10)16-8-7-12(14)15-2/h3-6,9H,7-8,13H2,1-2H3/t9-/m1/s1
InChIKeyGPINKBXUYKCDMA-SECBINFHSA-N
XLogP2.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate
CID 114069527
methyl 3-[4-[(1R)-1-aminoethyl]-2-bromophenyl]sulfanylpropanoate
CID 78938717
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617823
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
methyl 3-[3-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanylpropanoate
CID 114070047
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate
CID 61295392
[4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate
CID 70403164

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate (CID 63370198) is methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate is COC(=O)CCSc1ccc([C@@H](C)N)cc1.
What is the InChIKey of methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate?
The InChIKey is GPINKBXUYKCDMA-SECBINFHSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(13)10-3-5-11(6-4-10)16-8-7-12(14)15-2/h3-6,9H,7-8,13H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate?
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate has a molecular weight of 239.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 63370198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).