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

C9H15F2NO4 — CID 21063857

IUPAC4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(F)F)C(=O)O
InChIInChI=1S/C9H15F2NO4/c1-9(2,3)16-8(15)12-5(7(13)14)4-6(10)11/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyUCCLBCNDXKDPDT-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.62
Rot. Bonds4

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

4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 21063857) has the molecular formula C9H15F2NO4 and a molecular weight of 239.22 g/mol. Its IUPAC name is 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID21063857
Molecular FormulaC9H15F2NO4
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Name4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(F)F)C(=O)O
InChIInChI=1S/C9H15F2NO4/c1-9(2,3)16-8(15)12-5(7(13)14)4-6(10)11/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyUCCLBCNDXKDPDT-UHFFFAOYSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Boc-L-Valine
CID 83693
Tert-butoxycarbonylalanine
CID 85082
N-(tert-butoxycarbonyl)-L-aspartic acid
CID 99718
2-N-Boc-aminopropionic acid
CID 268471
Boc-DL-valine
CID 270655
2-(((Tert-butoxy)carbonyl)amino)pentanoic acid
CID 302433
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
(2S)-2-(((tert-butoxy)carbonyl)amino)pentanoic acid
CID 2733748
(S)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid
CID 2734668
2-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 333522
BOC-D-alanine
CID 637606
(2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid
CID 2734488

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 21063857) is 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(F)F)C(=O)O.
What is the InChIKey of 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is UCCLBCNDXKDPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4/c1-9(2,3)16-8(15)12-5(7(13)14)4-6(10)11/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 239.22 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 21063857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).