(2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid

C22H29F2N3O8 — CID 176956121

About (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid

(2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid (PubChem CID 176956121) has the molecular formula C22H29F2N3O8 and a molecular weight of 501.48 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid
• PubChem CID: 176956121
• Molecular Formula: C22H29F2N3O8
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.19
• IUPAC Name: (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid
• SMILES: O=C(CN1CCOCC1)N[C@@H](COC1CC1)C(=O)N[C@H](C(=O)O)[C@H](O)c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C22H29F2N3O8/c23-22(24)35-15-3-1-13(2-4-15)19(29)18(21(31)32)26-20(30)16(12-34-14-5-6-14)25-17(28)11-27-7-9-33-10-8-27/h1-4,14,16,18-19,22,29H,5-12H2,(H,25,28)(H,26,30)(H,31,32)/t16-,18-,19+/m0/s1
• InChIKey: BSQOSVFSYNLMKM-YTQUADARSA-N
• XLogP: -0.11
• TPSA: 146.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid (CID 176956121) is (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid is O=C(CN1CCOCC1)N[C@@H](COC1CC1)C(=O)N[C@H](C(=O)O)[C@H](O)c1ccc(OC(F)F)cc1.

What is the InChIKey of (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid?

The InChIKey is BSQOSVFSYNLMKM-YTQUADARSA-N. The full InChI is InChI=1S/C22H29F2N3O8/c23-22(24)35-15-3-1-13(2-4-15)19(29)18(21(31)32)26-20(30)16(12-34-14-5-6-14)25-17(28)11-27-7-9-33-10-8-27/h1-4,14,16,18-19,22,29H,5-12H2,(H,25,28)(H,26,30)(H,31,32)/t16-,18-,19+/m0/s1.

What are the key properties of (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid?

(2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid has a molecular weight of 501.48 g/mol, XLogP of -0.11, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 176956121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).