4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid

C12H20FNO4 — CID 87772629

IUPAC4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid
SMILESCC(C=C(F)C(C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H20FNO4/c1-7(10(15)16)6-9(13)8(2)14-11(17)18-12(3,4)5/h6-8H,1-5H3,(H,14,17)(H,15,16)
InChIKeyIQFGCWLRLFCETO-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.47
Rot. Bonds4

About 4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid

4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid (PubChem CID 87772629) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid
PubChem CID87772629
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid
SMILESCC(C=C(F)C(C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H20FNO4/c1-7(10(15)16)6-9(13)8(2)14-11(17)18-12(3,4)5/h6-8H,1-5H3,(H,14,17)(H,15,16)
InChIKeyIQFGCWLRLFCETO-UHFFFAOYSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131218171
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 14824170
(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
CID 10241746
methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
CID 10355838
methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate
CID 5461791
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid?
The IUPAC name of 4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid (CID 87772629) is 4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid.
What is the SMILES notation for 4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid?
The canonical SMILES for 4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid is CC(C=C(F)C(C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid?
The InChIKey is IQFGCWLRLFCETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-7(10(15)16)6-9(13)8(2)14-11(17)18-12(3,4)5/h6-8H,1-5H3,(H,14,17)(H,15,16).
What are the key properties of 4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid?
4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid has a molecular weight of 261.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid is sourced from PubChem (CID 87772629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).