methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C6H8F3NO4 — CID 14390005

IUPACmethyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO4/c1-14-4(12)3(2-11)10-5(13)6(7,8)9/h3,11H,2H2,1H3,(H,10,13)/t3-/m0/s1
InChIKeyWDKAZPBITLZJIL-VKHMYHEASA-N
MW215.13 g/mol
LogP-0.80
Rot. Bonds3

About methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 14390005) has the molecular formula C6H8F3NO4 and a molecular weight of 215.13 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID14390005
Molecular FormulaC6H8F3NO4
Molecular Weight215.13 g/mol
Exact Mass215.04
IUPAC Namemethyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO4/c1-14-4(12)3(2-11)10-5(13)6(7,8)9/h3,11H,2H2,1H3,(H,10,13)/t3-/m0/s1
InChIKeyWDKAZPBITLZJIL-VKHMYHEASA-N
XLogP-0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Acetylserine
CID 65249
N-Acetyl-DL-serine
CID 352294
(2S)-3-hydroxy-2-(2-methylpropanamido)propanoic acid
CID 29908573
2-Acetamido-3-ethoxy-3-oxopropanoic acid
CID 3276255
(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoic acid
CID 28378112
(2S)-3-hydroxy-2-(3-hydroxypropanoylamino)propanoic acid
CID 117755774
(2R)-2-[(2-acetamidoacetyl)amino]-3-hydroxypropanoic acid
CID 28184210
(2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid
CID 171353677
3-Butoxy-2-acetylaminopropionic acid
CID 125967
N-(2,2,2-Trifluoroacetyl)-L-threonine
CID 93306129
(2R)-2-[(2,2,3,3-tetrafluoro-3-methoxypropanoyl)amino]propanoic acid
CID 162426256
dl-Serine, N-acetyl-, methyl ester
CID 548204

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 14390005) is methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](CO)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is WDKAZPBITLZJIL-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8F3NO4/c1-14-4(12)3(2-11)10-5(13)6(7,8)9/h3,11H,2H2,1H3,(H,10,13)/t3-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 215.13 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 14390005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).