2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate

C7H11F3N2O3 — CID 89421100

IUPAC2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate
SMILESC[C@@H](N)C(=O)NCCOC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-4(11)5(13)12-2-3-15-6(14)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,13)/t4-/m1/s1
InChIKeyPPTPOPQIDCPDLE-SCSAIBSYSA-N
MW228.17 g/mol
LogP-0.44
Rot. Bonds4

About 2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate

2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate (PubChem CID 89421100) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is 2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate
PubChem CID89421100
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate
SMILESC[C@@H](N)C(=O)NCCOC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-4(11)5(13)12-2-3-15-6(14)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,13)/t4-/m1/s1
InChIKeyPPTPOPQIDCPDLE-SCSAIBSYSA-N
XLogP-0.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
methyl (2S)-2-((2S)-2-aminopropanamido)propanoate hydrochloride
CID 13967281
methyl (2R)-2-[(2R)-2-aminopropanamido]propanoate hydrochloride
CID 56924290
N-(Heptafluorobutyryl)alanine propyl ester
CID 617675
N-Tfa-L-Alanine methyl ester
CID 14389996
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702
Ethyl 4-((E)-[4-(formylamino)phenyl]diazenyl)benzoate
CID 529793
methyl N-acetyl-3,3-difluoro-2-aminobutanoate
CID 129709796
methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate
CID 164673424
Ala-Ala-OMe
CID 7019948
l-Alanylglycine ethyl ester
CID 10725907

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate (CID 89421100) is 2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate is C[C@@H](N)C(=O)NCCOC(=O)C(F)(F)F.
What is the InChIKey of 2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate?
The InChIKey is PPTPOPQIDCPDLE-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c1-4(11)5(13)12-2-3-15-6(14)7(8,9)10/h4H,2-3,11H2,1H3,(H,12,13)/t4-/m1/s1.
What are the key properties of 2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate?
2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 228.17 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-aminopropanoyl]amino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 89421100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).