2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid

C19H29NO8 — CID 70045976

About 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid

2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 70045976) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 70045976
• Molecular Formula: C19H29NO8
• Molecular Weight: 399.44 g/mol
• Exact Mass: 399.19
• IUPAC Name: 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid
• SMILES: COCCc1ccc(OCC(CNC(C)C)OC(=O)C(O)C(O)C(=O)O)cc1
• InChI: InChI=1S/C19H29NO8/c1-12(2)20-10-15(28-19(25)17(22)16(21)18(23)24)11-27-14-6-4-13(5-7-14)8-9-26-3/h4-7,12,15-17,20-22H,8-11H2,1-3H3,(H,23,24)
• InChIKey: XYXRTUJHGVHAHD-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 134.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.44
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid (CID 70045976) is 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid is COCCc1ccc(OCC(CNC(C)C)OC(=O)C(O)C(O)C(=O)O)cc1.

What is the InChIKey of 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is XYXRTUJHGVHAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO8/c1-12(2)20-10-15(28-19(25)17(22)16(21)18(23)24)11-27-14-6-4-13(5-7-14)8-9-26-3/h4-7,12,15-17,20-22H,8-11H2,1-3H3,(H,23,24).

What are the key properties of 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid?

2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 399.44 g/mol, XLogP of -0.03, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxy-4-[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 70045976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).