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

C14H21F4N3O7 — CID 118236152

IUPAC(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
SMILESO=C(CN1CCOCC1)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)O
InChIInChI=1S/C14H21F4N3O7/c15-13(16)27-6-8(19-10(22)5-21-1-3-26-4-2-21)11(23)20-9(12(24)25)7-28-14(17)18/h8-9,13-14H,1-7H2,(H,19,22)(H,20,23)(H,24,25)/t8-,9-/m0/s1
InChIKeyIJOFVUVVWUKIBT-IUCAKERBSA-N
MW419.33 g/mol
LogP-1.15
Rot. Bonds12

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

(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid (PubChem CID 118236152) has the molecular formula C14H21F4N3O7 and a molecular weight of 419.33 g/mol. Its IUPAC name is (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
PubChem CID118236152
Molecular FormulaC14H21F4N3O7
Molecular Weight419.33 g/mol
Exact Mass419.13
IUPAC Name(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
SMILESO=C(CN1CCOCC1)N[C@@H](COC(F)F)C(=O)N[C@@H](COC(F)F)C(=O)O
InChIInChI=1S/C14H21F4N3O7/c15-13(16)27-6-8(19-10(22)5-21-1-3-26-4-2-21)11(23)20-9(12(24)25)7-28-14(17)18/h8-9,13-14H,1-7H2,(H,19,22)(H,20,23)(H,24,25)/t8-,9-/m0/s1
InChIKeyIJOFVUVVWUKIBT-IUCAKERBSA-N
XLogP-1.15
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid (CID 118236152) is (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)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)O.
What is the InChIKey of (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is IJOFVUVVWUKIBT-IUCAKERBSA-N. The full InChI is InChI=1S/C14H21F4N3O7/c15-13(16)27-6-8(19-10(22)5-21-1-3-26-4-2-21)11(23)20-9(12(24)25)7-28-14(17)18/h8-9,13-14H,1-7H2,(H,19,22)(H,20,23)(H,24,25)/t8-,9-/m0/s1.
What are the key properties of (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 419.33 g/mol, XLogP of -1.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 118236152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).