4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C9H14F3NO5 — CID 23044446

IUPAC4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C(O)C(F)(F)F
InChIInChI=1S/C9H14F3NO5/c1-8(2,3)18-7(17)13-4(6(15)16)5(14)9(10,11)12/h4-5,14H,1-3H3,(H,13,17)(H,15,16)
InChIKeyGZYYVNMZOFVOCW-UHFFFAOYSA-N
MW273.21 g/mol
LogP0.89
Rot. Bonds3

About 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 23044446) has the molecular formula C9H14F3NO5 and a molecular weight of 273.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID23044446
Molecular FormulaC9H14F3NO5
Molecular Weight273.21 g/mol
Exact Mass273.08
IUPAC Name4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C(O)C(F)(F)F
InChIInChI=1S/C9H14F3NO5/c1-8(2,3)18-7(17)13-4(6(15)16)5(14)9(10,11)12/h4-5,14H,1-3H3,(H,13,17)(H,15,16)
InChIKeyGZYYVNMZOFVOCW-UHFFFAOYSA-N
XLogP0.89
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[tert-butoxycarbonyl]-L-serine
CID 98766
N-Boc-D-serine methyl ester
CID 377723
N-Boc-L-serine methyl ester
CID 7019177
(R)-2-tert-butoxycarbonylamino-3-hydroxy propionic acid
CID 637603
N-(tert-butyloxycarbonyl)-L-threonine
CID 100116
2-((tert-Butoxycarbonyl)amino)-3-hydroxypropanoic acid
CID 294907
Methyl N-(tert-butoxycarbonyl)serinate
CID 495564
N-tert-Butoxycarbonyl-L-threonine
CID 2724766
(2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxybutanoic acid
CID 6992538
(2R,3S)-2-(((tert-butoxy)carbonyl)amino)-3-hydroxybutanoic acid
CID 6992541
(2S,3R)-3-(tert-butoxy)-2-(((tert-butoxy)carbonyl)amino)butanoic acid
CID 7015770
(2R)-2-(((tert-butoxy)carbonyl)amino)-4,4,4-trifluorobutanoic acid
CID 11043389

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 23044446) is 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(C(=O)O)C(O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is GZYYVNMZOFVOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO5/c1-8(2,3)18-7(17)13-4(6(15)16)5(14)9(10,11)12/h4-5,14H,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 273.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 23044446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).