2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C9H16FNO4 — CID 134163128

IUPAC2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCC(F)C(=O)O
InChIInChI=1S/C9H16FNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h6H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyPCSNITIMCCDDPY-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.32
Rot. Bonds4

About 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 134163128) has the molecular formula C9H16FNO4 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID134163128
Molecular FormulaC9H16FNO4
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCC(F)C(=O)O
InChIInChI=1S/C9H16FNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h6H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyPCSNITIMCCDDPY-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 294894
(R)-2-(((tert-Butoxycarbonyl)amino)methyl)butanoic acid
CID 12155293
Methyl 4-((tert-butoxycarbonyl)amino)butanoate
CID 13112352
(2S)-2-((((tert-butoxy)carbonyl)amino)methyl)butanoic acid
CID 51340352
(4S)-4-(((tert-butoxy)carbonyl)amino)pentanoic acid
CID 2755918
4-(((Tert-butoxy)carbonyl)amino)-2,2-dimethylbutanoic acid
CID 4306222
4-{[(Tert-butoxy)carbonyl]amino}pentanoic acid
CID 4712490
4-([(Tert-butoxy)carbonyl]amino)-2-ethylbutanoic acid
CID 18544405
(4R)-4-(((tert-butoxy)carbonyl)amino)pentanoic acid
CID 45092285
4-(((Tert-butoxy)carbonyl)amino)-3,3-difluorobutanoic acid
CID 50986491
4-{[(Tert-butoxy)carbonyl]amino}-2-methylbutanoic acid
CID 59008908
4-(((Tert-butoxy)carbonyl)amino)-3-hydroxy-3-methylbutanoic acid
CID 66002527

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 134163128) is 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NCCC(F)C(=O)O.
What is the InChIKey of 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is PCSNITIMCCDDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h6H,4-5H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 221.23 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 134163128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).