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

C9H10F6N2O5 — CID 18639976

IUPAC(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESNC(CC(F)(F)F)C(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H10F6N2O5/c10-8(11,12)1-3(16)6(20)22-2-4(5(18)19)17-7(21)9(13,14)15/h3-4H,1-2,16H2,(H,17,21)(H,18,19)/t3?,4-/m0/s1
InChIKeyNQZAKAYBYCSMOX-BKLSDQPFSA-N
MW340.18 g/mol
LogP-0.06
Rot. Bonds6

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

(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 18639976) has the molecular formula C9H10F6N2O5 and a molecular weight of 340.18 g/mol. Its IUPAC name is (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID18639976
Molecular FormulaC9H10F6N2O5
Molecular Weight340.18 g/mol
Exact Mass340.05
IUPAC Name(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESNC(CC(F)(F)F)C(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H10F6N2O5/c10-8(11,12)1-3(16)6(20)22-2-4(5(18)19)17-7(21)9(13,14)15/h3-4H,1-2,16H2,(H,17,21)(H,18,19)/t3?,4-/m0/s1
InChIKeyNQZAKAYBYCSMOX-BKLSDQPFSA-N
XLogP-0.06
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic 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;2,2,2-trifluoroacetic acid
CID 18639977
(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
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718

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?
The IUPAC name of (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 18639976) is (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is NC(CC(F)(F)F)C(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is NQZAKAYBYCSMOX-BKLSDQPFSA-N. The full InChI is InChI=1S/C9H10F6N2O5/c10-8(11,12)1-3(16)6(20)22-2-4(5(18)19)17-7(21)9(13,14)15/h3-4H,1-2,16H2,(H,17,21)(H,18,19)/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?
(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 340.18 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 18639976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).