4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid

C14H24F2N2O7 — CID 123675057

IUPAC4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
SMILESCOCC(NC(=O)OC(C)(C)C)C(=O)NC(CCOC(F)F)C(=O)O
InChIInChI=1S/C14H24F2N2O7/c1-14(2,3)25-13(22)18-9(7-23-4)10(19)17-8(11(20)21)5-6-24-12(15)16/h8-9,12H,5-7H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)
InChIKeyOFVSSHKOSMTWFT-UHFFFAOYSA-N
MW370.35 g/mol
LogP0.72
Rot. Bonds10

About 4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid

4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid (PubChem CID 123675057) has the molecular formula C14H24F2N2O7 and a molecular weight of 370.35 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
PubChem CID123675057
Molecular FormulaC14H24F2N2O7
Molecular Weight370.35 g/mol
Exact Mass370.16
IUPAC Name4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
SMILESCOCC(NC(=O)OC(C)(C)C)C(=O)NC(CCOC(F)F)C(=O)O
InChIInChI=1S/C14H24F2N2O7/c1-14(2,3)25-13(22)18-9(7-23-4)10(19)17-8(11(20)21)5-6-24-12(15)16/h8-9,12H,5-7H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)
InChIKeyOFVSSHKOSMTWFT-UHFFFAOYSA-N
XLogP0.72
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
The IUPAC name of 4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid (CID 123675057) is 4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
The canonical SMILES for 4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid is COCC(NC(=O)OC(C)(C)C)C(=O)NC(CCOC(F)F)C(=O)O.
What is the InChIKey of 4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
The InChIKey is OFVSSHKOSMTWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O7/c1-14(2,3)25-13(22)18-9(7-23-4)10(19)17-8(11(20)21)5-6-24-12(15)16/h8-9,12H,5-7H2,1-4H3,(H,17,19)(H,18,22)(H,20,21).
What are the key properties of 4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid has a molecular weight of 370.35 g/mol, XLogP of 0.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 123675057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).