(2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

C6H8F3NO3 — CID 94520530

IUPAC(2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(4(11)12)10(2)5(13)6(7,8)9/h3H,1-2H3,(H,11,12)/t3-/m0/s1
InChIKeyNJUBIYRMKKIGLM-VKHMYHEASA-N
MW199.13 g/mol
LogP0.48
Rot. Bonds2

About (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

(2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 94520530) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID94520530
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name(2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(4(11)12)10(2)5(13)6(7,8)9/h3H,1-2H3,(H,11,12)/t3-/m0/s1
InChIKeyNJUBIYRMKKIGLM-VKHMYHEASA-N
XLogP0.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,2,2-Trifluoroacetyl)amino]propanoic acid
CID 291682
2-Acetamido-3,3,3-trifluoropropanoic acid
CID 130192291
2-(2,2,2-Trifluoro-N-Methylacetamido)Acetic Acid
CID 261948
(2S)-2-(trifluoroacetamido)propanoic acid
CID 11217652
(2S)-2-acetamido-3,3,3-trifluoropropanoic acid
CID 167726951
N-Acetyl-N-methyl-L-alanine
CID 13094160
2-[N-(propan-2-yl)acetamido]acetic acid
CID 13930744
Chloro-acetyl-DL-alanine
CID 87813273
Acetyl acetyl alanine
CID 129678491
(2,2,2-Trifluoroacetyl)-d-alanine
CID 13774519
2-Methyl-2-[methyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 61343842
2-Oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 61607477

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 94520530) is (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is NJUBIYRMKKIGLM-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-3(4(11)12)10(2)5(13)6(7,8)9/h3H,1-2H3,(H,11,12)/t3-/m0/s1.
What are the key properties of (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
(2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 94520530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).