(2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid

C8H12F3NO5 — CID 61152760

IUPAC(2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESO=C(CCOCC(F)(F)F)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H12F3NO5/c9-8(10,11)4-17-2-1-6(14)12-5(3-13)7(15)16/h5,13H,1-4H2,(H,12,14)(H,15,16)/t5-/m0/s1
InChIKeyQDBYIBAFRORERJ-YFKPBYRVSA-N
MW259.18 g/mol
LogP-0.48
Rot. Bonds7

About (2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid

(2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (PubChem CID 61152760) has the molecular formula C8H12F3NO5 and a molecular weight of 259.18 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
PubChem CID61152760
Molecular FormulaC8H12F3NO5
Molecular Weight259.18 g/mol
Exact Mass259.07
IUPAC Name(2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESO=C(CCOCC(F)(F)F)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H12F3NO5/c9-8(10,11)4-17-2-1-6(14)12-5(3-13)7(15)16/h5,13H,1-4H2,(H,12,14)(H,15,16)/t5-/m0/s1
InChIKeyQDBYIBAFRORERJ-YFKPBYRVSA-N
XLogP-0.48
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
CID 61144339
(2R)-3-hydroxy-2-(3-propoxypropanoylamino)propanoic acid
CID 80750974
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-3-hydroxypropanoic acid
CID 103206146
(2R)-2-(3-ethoxypropanoylamino)-3-hydroxypropanoic acid
CID 80750602
N-[(2R)-1-hydroxybutan-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103919727
N-(4-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 81047660
N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212622
N-(1-chloro-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212423
3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid
CID 65215233
2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 107832677
(2R)-2-[(4-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 80751277
methyl 3-hydroxy-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoate
CID 103940728

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (CID 61152760) is (2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is O=C(CCOCC(F)(F)F)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The InChIKey is QDBYIBAFRORERJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3NO5/c9-8(10,11)4-17-2-1-6(14)12-5(3-13)7(15)16/h5,13H,1-4H2,(H,12,14)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
(2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid has a molecular weight of 259.18 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 61152760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).