2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C8H13F2NO4 — CID 71433063

IUPAC2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(F)(F)C(=O)O
InChIInChI=1S/C8H13F2NO4/c1-7(2,3)15-6(14)11-4-8(9,10)5(12)13/h4H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyZGMUUJAHYZSWTF-UHFFFAOYSA-N
MW225.19 g/mol
LogP1.23
Rot. Bonds3

About 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 71433063) has the molecular formula C8H13F2NO4 and a molecular weight of 225.19 g/mol. Its IUPAC name is 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID71433063
Molecular FormulaC8H13F2NO4
Molecular Weight225.19 g/mol
Exact Mass225.08
IUPAC Name2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(F)(F)C(=O)O
InChIInChI=1S/C8H13F2NO4/c1-7(2,3)15-6(14)11-4-8(9,10)5(12)13/h4H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyZGMUUJAHYZSWTF-UHFFFAOYSA-N
XLogP1.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-((1,1-dimethylethoxy)carbonyl)-beta-alanine
CID 76809
3-{[(Tert-butoxy)carbonyl]amino}-2,2-dimethylpropanoic acid
CID 11790631
(2S)-3-(((tert-butoxy)carbonyl)amino)-2-methylpropanoic acid
CID 12042484
3-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid
CID 4192640
(R,S)-Boc-3-amino-4,4,4-trifluoro-butyric acid
CID 45792556
4-(((Tert-butoxy)carbonyl)amino)-3,3-difluorobutanoic acid
CID 50986491
Ethyl 3-{[(tert-butoxy)carbonyl]amino}-2,2-difluoropropanoate
CID 86222896
tert-butyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 89088032
3-{[(Tert-butoxy)carbonyl]amino}-2-(trifluoromethyl)propanoic acid
CID 105512150
1-({[(Tert-butoxy)carbonyl]amino}methyl)-2,2-difluorocyclopropane-1-carboxylic acid
CID 146075381
(R)-3-((tert-butoxycarbonyl)amino)-2-methylpropanoic acid
CID 11041840
Sodium 3-{[(tert-butoxy)carbonyl]amino}-2,2-difluoropropanoate
CID 137943956

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 71433063) is 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ZGMUUJAHYZSWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4/c1-7(2,3)15-6(14)11-4-8(9,10)5(12)13/h4H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 225.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 71433063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).