(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid

C18H26F6N4O9 — CID 118276482

IUPAC(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESO=C(CN1CCOCC1)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)O
InChIInChI=1S/C18H26F6N4O9/c19-16(20)35-6-9(25-12(29)5-28-1-3-34-4-2-28)13(30)26-10(7-36-17(21)22)14(31)27-11(15(32)33)8-37-18(23)24/h9-11,16-18H,1-8H2,(H,25,29)(H,26,30)(H,27,31)(H,32,33)/t9-,10-,11-/m0/s1
InChIKeyFIXRADXZXRWIIG-DCAQKATOSA-N
MW556.41 g/mol
LogP-1.42
Rot. Bonds17

About (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid

(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 118276482) has the molecular formula C18H26F6N4O9 and a molecular weight of 556.41 g/mol. Its IUPAC name is (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID118276482
Molecular FormulaC18H26F6N4O9
Molecular Weight556.41 g/mol
Exact Mass556.16
IUPAC Name(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESO=C(CN1CCOCC1)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)O
InChIInChI=1S/C18H26F6N4O9/c19-16(20)35-6-9(25-12(29)5-28-1-3-34-4-2-28)13(30)26-10(7-36-17(21)22)14(31)27-11(15(32)33)8-37-18(23)24/h9-11,16-18H,1-8H2,(H,25,29)(H,26,30)(H,27,31)(H,32,33)/t9-,10-,11-/m0/s1
InChIKeyFIXRADXZXRWIIG-DCAQKATOSA-N
XLogP-1.42
TPSA164.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 118276482) is (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid is O=C(CN1CCOCC1)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)O.
What is the InChIKey of (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is FIXRADXZXRWIIG-DCAQKATOSA-N. The full InChI is InChI=1S/C18H26F6N4O9/c19-16(20)35-6-9(25-12(29)5-28-1-3-34-4-2-28)13(30)26-10(7-36-17(21)22)14(31)27-11(15(32)33)8-37-18(23)24/h9-11,16-18H,1-8H2,(H,25,29)(H,26,30)(H,27,31)(H,32,33)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 556.41 g/mol, XLogP of -1.42, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 118276482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).