methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate

C11H13F2NO2S — CID 82918472

IUPACmethyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2NO2S/c1-16-11(15)10(14)6-17-5-7-2-3-8(12)9(13)4-7/h2-4,10H,5-6,14H2,1H3
InChIKeyLBJXZBCMFVMQJN-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate

methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate (PubChem CID 82918472) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate
PubChem CID82918472
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Namemethyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2NO2S/c1-16-11(15)10(14)6-17-5-7-2-3-8(12)9(13)4-7/h2-4,10H,5-6,14H2,1H3
InChIKeyLBJXZBCMFVMQJN-UHFFFAOYSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate
CID 145491338
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate
CID 107881654
methyl 2-amino-3-[[2-hydroxy-5-(hydroxymethyl)phenyl]methylsulfanyl]propanoate
CID 12007957
methyl 2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]propanoate
CID 102616235
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate
CID 79255709
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate (CID 82918472) is methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate is COC(=O)C(N)CSCc1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate?
The InChIKey is LBJXZBCMFVMQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c1-16-11(15)10(14)6-17-5-7-2-3-8(12)9(13)4-7/h2-4,10H,5-6,14H2,1H3.
What are the key properties of methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate?
methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate has a molecular weight of 261.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(3,4-difluorophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 82918472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).