methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate

C13H18FNO3S — CID 59552570

IUPACmethyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)[C@H](N)CSCc1cccc(OCCF)c1
InChIInChI=1S/C13H18FNO3S/c1-17-13(16)12(15)9-19-8-10-3-2-4-11(7-10)18-6-5-14/h2-4,7,12H,5-6,8-9,15H2,1H3/t12-/m1/s1
InChIKeyMGARDQPCNDIACE-GFCCVEGCSA-N
MW287.36 g/mol
LogP1.77
Rot. Bonds8

About methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate

methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate (PubChem CID 59552570) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate
PubChem CID59552570
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Namemethyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)[C@H](N)CSCc1cccc(OCCF)c1
InChIInChI=1S/C13H18FNO3S/c1-17-13(16)12(15)9-19-8-10-3-2-4-11(7-10)18-6-5-14/h2-4,7,12H,5-6,8-9,15H2,1H3/t12-/m1/s1
InChIKeyMGARDQPCNDIACE-GFCCVEGCSA-N
XLogP1.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408325
4-(2-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408324
4-(3-(Trifluoromethoxy)benzylthio)-2-aminobutanoic acid
CID 44408245
(R)-2-Amino-3-cyclohexylmethylsulfanyl-propionic acid 4-methoxy-benzyl ester
CID 44382868
methyl (2R)-3-[(Z)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]sulfanyl-2-aminopropanoate
CID 71462900
H-Cys(pMeOBzl)-OH
CID 7009563
(3-Amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide
CID 45266258
methyl (2R)-2-amino-3-[3-(3,4-diacetyloxyphenyl)propanoylsulfanyl]propanoate
CID 71459403
(R)-2-Amino-3-(4-methoxy-benzylsulfanyl)propionic acid methyl ester
CID 14390800
Benzyl 2-amino-3-(4-methoxyphenyl)sulfanylpropanoate
CID 101253135
(2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid
CID 15453672
2-Amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
CID 18381729

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate (CID 59552570) is methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate is COC(=O)[C@H](N)CSCc1cccc(OCCF)c1.
What is the InChIKey of methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate?
The InChIKey is MGARDQPCNDIACE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-17-13(16)12(15)9-19-8-10-3-2-4-11(7-10)18-6-5-14/h2-4,7,12H,5-6,8-9,15H2,1H3/t12-/m1/s1.
What are the key properties of methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate?
methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate has a molecular weight of 287.36 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 59552570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).