methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate

C11H13F2NO2S — CID 63034697

IUPACmethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
SMILESCOC(=O)C(N)CCSc1cc(F)ccc1F
InChIInChI=1S/C11H13F2NO2S/c1-16-11(15)9(14)4-5-17-10-6-7(12)2-3-8(10)13/h2-3,6,9H,4-5,14H2,1H3
InChIKeyOERQFVQLXYBNEK-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.95
Rot. Bonds5

About methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate

methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate (PubChem CID 63034697) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
PubChem CID63034697
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Namemethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
SMILESCOC(=O)C(N)CCSc1cc(F)ccc1F
InChIInChI=1S/C11H13F2NO2S/c1-16-11(15)9(14)4-5-17-10-6-7(12)2-3-8(10)13/h2-3,6,9H,4-5,14H2,1H3
InChIKeyOERQFVQLXYBNEK-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 55145519
ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 63033799
methyl 2-amino-4-(2,5-difluorophenoxy)butanoate
CID 63273139
methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate
CID 63033205
methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate
CID 66362967
4-(2,5-difluorophenyl)sulfanyl-N-propylbutan-2-amine
CID 64649454
5-(2,5-difluorophenyl)sulfanylpentanehydrazide
CID 55215054
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
4-(2,5-difluorophenyl)sulfanylbutan-1-amine
CID 43530759
N-[2-(2,5-difluorophenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 55092243
methyl 2-amino-5-(3-fluorophenyl)pentanoate
CID 116851642

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate?
The IUPAC name of methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate (CID 63034697) is methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate is COC(=O)C(N)CCSc1cc(F)ccc1F.
What is the InChIKey of methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate?
The InChIKey is OERQFVQLXYBNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c1-16-11(15)9(14)4-5-17-10-6-7(12)2-3-8(10)13/h2-3,6,9H,4-5,14H2,1H3.
What are the key properties of methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate?
methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate has a molecular weight of 261.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 63034697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).