(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

C11H11F9N2O7 — CID 18639977

IUPAC(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(CC(F)(F)F)C(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10F6N2O5.C2HF3O2/c10-8(11,12)1-3(16)6(20)22-2-4(5(18)19)17-7(21)9(13,14)15;3-2(4,5)1(6)7/h3-4H,1-2,16H2,(H,17,21)(H,18,19);(H,6,7)/t3?,4-;/m0./s1
InChIKeySWMBGLZERMTBFA-LXNQBTANSA-N
MW454.20 g/mol
LogP0.57
Rot. Bonds6

About (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 18639977) has the molecular formula C11H11F9N2O7 and a molecular weight of 454.20 g/mol. Its IUPAC name is (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID18639977
Molecular FormulaC11H11F9N2O7
Molecular Weight454.20 g/mol
Exact Mass454.04
IUPAC Name(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(CC(F)(F)F)C(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10F6N2O5.C2HF3O2/c10-8(11,12)1-3(16)6(20)22-2-4(5(18)19)17-7(21)9(13,14)15;3-2(4,5)1(6)7/h3-4H,1-2,16H2,(H,17,21)(H,18,19);(H,6,7)/t3?,4-;/m0./s1
InChIKeySWMBGLZERMTBFA-LXNQBTANSA-N
XLogP0.57
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.20
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 18639976
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 11271129
4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 23227676
3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 22404055
trimethylsilyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 553576
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
lithium;(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;hydride
CID 174851964
(2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 59280440
6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
CID 174851283
methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 102385977
3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid
CID 16718065

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 18639977) is (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is NC(CC(F)(F)F)C(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SWMBGLZERMTBFA-LXNQBTANSA-N. The full InChI is InChI=1S/C9H10F6N2O5.C2HF3O2/c10-8(11,12)1-3(16)6(20)22-2-4(5(18)19)17-7(21)9(13,14)15;3-2(4,5)1(6)7/h3-4H,1-2,16H2,(H,17,21)(H,18,19);(H,6,7)/t3?,4-;/m0./s1.
What are the key properties of (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 454.20 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18639977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).