3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid

C16H26F2N2O5 — CID 164604393

IUPAC3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid
SMILESCC(=O)NC(C(=O)NCC(F)(F)C(=O)O)C(C)OCC1CCCCC1
InChIInChI=1S/C16H26F2N2O5/c1-10(25-8-12-6-4-3-5-7-12)13(20-11(2)21)14(22)19-9-16(17,18)15(23)24/h10,12-13H,3-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyIXKSZOIXKUNDMD-UHFFFAOYSA-N
MW364.39 g/mol
LogP1.31
Rot. Bonds9

About 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid

3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 164604393) has the molecular formula C16H26F2N2O5 and a molecular weight of 364.39 g/mol. Its IUPAC name is 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid
PubChem CID164604393
Molecular FormulaC16H26F2N2O5
Molecular Weight364.39 g/mol
Exact Mass364.18
IUPAC Name3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid
SMILESCC(=O)NC(C(=O)NCC(F)(F)C(=O)O)C(C)OCC1CCCCC1
InChIInChI=1S/C16H26F2N2O5/c1-10(25-8-12-6-4-3-5-7-12)13(20-11(2)21)14(22)19-9-16(17,18)15(23)24/h10,12-13H,3-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyIXKSZOIXKUNDMD-UHFFFAOYSA-N
XLogP1.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid (CID 164604393) is 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid is CC(=O)NC(C(=O)NCC(F)(F)C(=O)O)C(C)OCC1CCCCC1.
What is the InChIKey of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is IXKSZOIXKUNDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2O5/c1-10(25-8-12-6-4-3-5-7-12)13(20-11(2)21)14(22)19-9-16(17,18)15(23)24/h10,12-13H,3-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid?
3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 364.39 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 164604393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).