methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate

C12H13F2NO3 — CID 54100440

IUPACmethyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1F)NC(C)=O
InChIInChI=1S/C12H13F2NO3/c1-7(16)15-11(12(17)18-2)5-8-3-4-9(13)6-10(8)14/h3-4,6,11H,5H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyNADVECNFJILKKC-NSHDSACASA-N
MW257.24 g/mol
LogP1.18
Rot. Bonds4

About methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate

methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate (PubChem CID 54100440) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate
PubChem CID54100440
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Namemethyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1F)NC(C)=O
InChIInChI=1S/C12H13F2NO3/c1-7(16)15-11(12(17)18-2)5-8-3-4-9(13)6-10(8)14/h3-4,6,11H,5H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyNADVECNFJILKKC-NSHDSACASA-N
XLogP1.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate
CID 103245525
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate
CID 134878079
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103288839
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate
CID 143622592
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate
CID 65473627

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate (CID 54100440) is methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1F)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate?
The InChIKey is NADVECNFJILKKC-NSHDSACASA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7(16)15-11(12(17)18-2)5-8-3-4-9(13)6-10(8)14/h3-4,6,11H,5H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate?
methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate has a molecular weight of 257.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate is sourced from PubChem (CID 54100440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).