methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate

C10H11F2NO2 — CID 58759908

IUPACmethyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate
SMILES[3H]N[C@@H](Cc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C10H11F2NO2/c1-15-10(14)9(13)4-6-2-7(11)5-8(12)3-6/h2-3,5,9H,4,13H2,1H3/t9-/m0/s1/i/hT
InChIKeyNSKNSUFLKKGHKU-XXVSSCRASA-N
MW217.21 g/mol
LogP1.01
Rot. Bonds4

About methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate

methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate (PubChem CID 58759908) has the molecular formula C10H11F2NO2 and a molecular weight of 217.21 g/mol. Its IUPAC name is methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate
PubChem CID58759908
Molecular FormulaC10H11F2NO2
Molecular Weight217.21 g/mol
Exact Mass217.08
IUPAC Namemethyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate
SMILES[3H]N[C@@H](Cc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C10H11F2NO2/c1-15-10(14)9(13)4-6-2-7(11)5-8(12)3-6/h2-3,5,9H,4,13H2,1H3/t9-/m0/s1/i/hT
InChIKeyNSKNSUFLKKGHKU-XXVSSCRASA-N
XLogP1.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propanoate
CID 124518463
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid
CID 171238392
methyl 2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoate
CID 170883567
methyl 3-(3-bromo-5-fluorophenyl)-2-hydroxypropanoate
CID 79701348
methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate
CID 89317517
methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
CID 134210491
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
methyl 2-bromo-2-(3,5-difluorophenyl)acetate
CID 86589535
icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate
CID 156866425
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
[1-(3,5-difluorophenyl)-5-methoxypentan-2-yl]hydrazine
CID 105206742

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate?
The IUPAC name of methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate (CID 58759908) is methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate?
The canonical SMILES for methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate is [3H]N[C@@H](Cc1cc(F)cc(F)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate?
The InChIKey is NSKNSUFLKKGHKU-XXVSSCRASA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-15-10(14)9(13)4-6-2-7(11)5-8(12)3-6/h2-3,5,9H,4,13H2,1H3/t9-/m0/s1/i/hT.
What are the key properties of methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate?
methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate has a molecular weight of 217.21 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3,5-difluorophenyl)-2-(tritioamino)propanoate is sourced from PubChem (CID 58759908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).