3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C10H18FNO4 — CID 46737272

IUPAC3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)F
InChIInChI=1S/C10H18FNO4/c1-9(2,3)16-8(15)12-6(7(13)14)10(4,5)11/h6H,1-5H3,(H,12,15)(H,13,14)
InChIKeyOFCALSFZTOBZCI-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.71
Rot. Bonds3

About 3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 46737272) has the molecular formula C10H18FNO4 and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID46737272
Molecular FormulaC10H18FNO4
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)F
InChIInChI=1S/C10H18FNO4/c1-9(2,3)16-8(15)12-6(7(13)14)10(4,5)11/h6H,1-5H3,(H,12,15)(H,13,14)
InChIKeyOFCALSFZTOBZCI-UHFFFAOYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-Leucine, N-((1,1-dimethylethoxy)carbonyl)-
CID 83170
N-(Methoxycarbonyl)-L-tert-leucine
CID 11263950
Boc-L-Valine
CID 83693
Tert-butoxycarbonylalanine
CID 85082
tert-Butoxycarbonyl-L-isoleucine
CID 2724762
2-N-Boc-aminopropionic acid
CID 268471
2-((Tert-butoxycarbonyl)amino)-4-methylpentanoic acid
CID 268473
Boc-DL-valine
CID 270655
2-(((Tert-butoxy)carbonyl)amino)pentanoic acid
CID 302433
2-((Tert-butoxycarbonyl)amino)-3-methylpentanoic acid
CID 433623
tert-Butoxycarbonyl-D-leucine
CID 637604
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 46737272) is 3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)F.
What is the InChIKey of 3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is OFCALSFZTOBZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO4/c1-9(2,3)16-8(15)12-6(7(13)14)10(4,5)11/h6H,1-5H3,(H,12,15)(H,13,14).
What are the key properties of 3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 235.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 46737272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).