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

C10H18FNO4 — CID 84727077

IUPAC3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCC(F)C(C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18FNO4/c1-6(11)7(8(13)14)12(5)9(15)16-10(2,3)4/h6-7H,1-5H3,(H,13,14)
InChIKeyCMWDWAWFGWEWLR-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.66
Rot. Bonds3

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

3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 84727077) has the molecular formula C10H18FNO4 and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID84727077
Molecular FormulaC10H18FNO4
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCC(F)C(C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18FNO4/c1-6(11)7(8(13)14)12(5)9(15)16-10(2,3)4/h6-7H,1-5H3,(H,13,14)
InChIKeyCMWDWAWFGWEWLR-UHFFFAOYSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Boc-N-methyl-L-valine
CID 7010608
2-(((Tert-butoxy)carbonyl)(methyl)amino)propanoic acid
CID 4436857
(2S)-2-(((tert-butoxy)carbonyl)(methyl)amino)propanoic acid
CID 7009590
(2S)-2-(((1,1-Dimethylethoxy)carbonyl)methylamino)butanoic acid
CID 15689337
3-{[(Tert-butoxy)carbonyl](methyl)amino}butanoic acid
CID 19097327
1-(((Tert-butoxy)carbonyl)(methyl)amino)cyclopropane-1-carboxylic acid
CID 14358262
2-{[(Tert-butoxy)carbonyl](ethyl)amino}propanoic acid
CID 20271889
(3R)-3-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 22845904
2-(((Tert-butoxy)carbonyl)(cyclopropyl)amino)propanoic acid
CID 22928380
2-(((Tert-butoxy)carbonyl)amino)-3-fluoro-3-methylbutanoic acid
CID 46737272
(2R)-2-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 58615437
2-{[(Tert-butoxy)carbonyl](propyl)amino}propanoic acid
CID 64145887

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of 3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 84727077) is 3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for 3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for 3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is CC(F)C(C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is CMWDWAWFGWEWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO4/c1-6(11)7(8(13)14)12(5)9(15)16-10(2,3)4/h6-7H,1-5H3,(H,13,14).
What are the key properties of 3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 235.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 84727077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).