3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

C13H20F4N2O7 — CID 90040908

IUPAC3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COC(F)F)C(=O)NC(COC(F)F)C(=O)O
InChIInChI=1S/C13H20F4N2O7/c1-13(2,3)26-12(23)19-6(4-24-10(14)15)8(20)18-7(9(21)22)5-25-11(16)17/h6-7,10-11H,4-5H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyZHQNPJNYDUFVQG-UHFFFAOYSA-N
MW392.30 g/mol
LogP0.93
Rot. Bonds10

About 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (PubChem CID 90040908) has the molecular formula C13H20F4N2O7 and a molecular weight of 392.30 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
PubChem CID90040908
Molecular FormulaC13H20F4N2O7
Molecular Weight392.30 g/mol
Exact Mass392.12
IUPAC Name3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COC(F)F)C(=O)NC(COC(F)F)C(=O)O
InChIInChI=1S/C13H20F4N2O7/c1-13(2,3)26-12(23)19-6(4-24-10(14)15)8(20)18-7(9(21)22)5-25-11(16)17/h6-7,10-11H,4-5H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyZHQNPJNYDUFVQG-UHFFFAOYSA-N
XLogP0.93
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
(2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 175033628
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 118247987
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 118288437
benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 144572353
(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
CID 144923624
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropanoic acid
CID 163826503
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate
CID 174201322

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The IUPAC name of 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (CID 90040908) is 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is CC(C)(C)OC(=O)NC(COC(F)F)C(=O)NC(COC(F)F)C(=O)O.
What is the InChIKey of 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The InChIKey is ZHQNPJNYDUFVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4N2O7/c1-13(2,3)26-12(23)19-6(4-24-10(14)15)8(20)18-7(9(21)22)5-25-11(16)17/h6-7,10-11H,4-5H2,1-3H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid has a molecular weight of 392.30 g/mol, XLogP of 0.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 90040908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).