methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate

C13H15F2NO3 — CID 10061732

IUPACmethyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate
SMILESCOC(=O)C(F)(F)[C@H](Cc1ccccc1)NC(C)=O
InChIInChI=1S/C13H15F2NO3/c1-9(17)16-11(13(14,15)12(18)19-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyFCBGRBIIOITPOW-NSHDSACASA-N
MW271.26 g/mol
LogP1.54
Rot. Bonds5

About methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate

methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate (PubChem CID 10061732) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate
PubChem CID10061732
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Namemethyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate
SMILESCOC(=O)C(F)(F)[C@H](Cc1ccccc1)NC(C)=O
InChIInChI=1S/C13H15F2NO3/c1-9(17)16-11(13(14,15)12(18)19-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyFCBGRBIIOITPOW-NSHDSACASA-N
XLogP1.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Acetyl-L-phenylalanine
CID 74839
Afalanine
CID 2000
N-Acetyl-4-fluorophenylalanine
CID 2733295
3-Acetamido-3-phenylpropanoic acid
CID 3480882
N-Acetyl-2-fluoro-3-phenyl-DL-alanine
CID 99935
(-)-N-Acetylphenylalanine
CID 101184
3-(2,2-Dimethyl-propionylamino)-3-phenyl-propionic acid
CID 3677278
3-Acetamido-3-(4-fluorophenyl)propanoic acid
CID 3121001
Acetyl-L-phenylalanine ethyl ester
CID 94229
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Lactam
CID 53982816
2-Acetamido-3-(3-fluorophenyl)propanoic acid
CID 321141

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate?
The IUPAC name of methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate (CID 10061732) is methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate.
What is the SMILES notation for methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate?
The canonical SMILES for methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate is COC(=O)C(F)(F)[C@H](Cc1ccccc1)NC(C)=O.
What is the InChIKey of methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate?
The InChIKey is FCBGRBIIOITPOW-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-9(17)16-11(13(14,15)12(18)19-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate?
methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate has a molecular weight of 271.26 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-acetamido-2,2-difluoro-4-phenylbutanoate is sourced from PubChem (CID 10061732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).