butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C10H16F3NO4 — CID 520051

IUPACbutyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(NC(=O)C(F)(F)F)C(C)O
InChIInChI=1S/C10H16F3NO4/c1-3-4-5-18-8(16)7(6(2)15)14-9(17)10(11,12)13/h6-7,15H,3-5H2,1-2H3,(H,14,17)
InChIKeyFKTFFGPAZUBWBK-UHFFFAOYSA-N
MW271.23 g/mol
LogP0.76
Rot. Bonds6

About butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate

butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 520051) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID520051
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Namebutyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(NC(=O)C(F)(F)F)C(C)O
InChIInChI=1S/C10H16F3NO4/c1-3-4-5-18-8(16)7(6(2)15)14-9(17)10(11,12)13/h6-7,15H,3-5H2,1-2H3,(H,14,17)
InChIKeyFKTFFGPAZUBWBK-UHFFFAOYSA-N
XLogP0.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 50.76
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

N-acetyl-L-threonine
CID 152204
(2S,3R)-2-Acetamido-3-(tert-butoxy)butanoic acid
CID 7019614
2-(2,2-Dimethylpropanamido)-3-hydroxybutanoic acid
CID 16772791
2-{[(Tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 23044446
N,O-Bis(heptafluorobutyryl)threonine propyl ester
CID 620106
N-(tert-Butoxycarbonyl)-4,4,4-trifluoro-L-threonine
CID 71424212
N,O-Bis(2,2,2-trifluoroacetyl)-L-threonine methyl ester
CID 129659952
3-Butoxy-2-acetylaminopropionic acid
CID 125967
methyl N-trifluoroacetylserinate
CID 14390005
Alanyl-alanyl-threonine
CID 44608124
N-(2,2,2-Trifluoroacetyl)-L-threonine
CID 93306129
2-Acetamido-3-hydroxybutanoic acid
CID 4651717

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 520051) is butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCOC(=O)C(NC(=O)C(F)(F)F)C(C)O.
What is the InChIKey of butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is FKTFFGPAZUBWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-3-4-5-18-8(16)7(6(2)15)14-9(17)10(11,12)13/h6-7,15H,3-5H2,1-2H3,(H,14,17).
What are the key properties of butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 271.23 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 520051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).