4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid

C19H29NO7 — CID 91443203

About 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid

4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 91443203) has the molecular formula C19H29NO7 and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
• PubChem CID: 91443203
• Molecular Formula: C19H29NO7
• Molecular Weight: 383.44 g/mol
• Exact Mass: 383.19
• IUPAC Name: 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
• SMILES: CC[C@@](OC(=O)C(O)C(O)C(=O)O)(c1cccc(OC)c1)[C@H](C)CN(C)C
• InChI: InChI=1S/C19H29NO7/c1-6-19(12(2)11-20(3)4,13-8-7-9-14(10-13)26-5)27-18(25)16(22)15(21)17(23)24/h7-10,12,15-16,21-22H,6,11H2,1-5H3,(H,23,24)/t12-,15?,16?,19+/m1/s1
• InChIKey: NJINRWIMBHKEAF-XCMJHFCLSA-N
• XLogP: 0.85
• TPSA: 116.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.44
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid (CID 91443203) is 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid is CC[C@@](OC(=O)C(O)C(O)C(=O)O)(c1cccc(OC)c1)[C@H](C)CN(C)C.

What is the InChIKey of 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

The InChIKey is NJINRWIMBHKEAF-XCMJHFCLSA-N. The full InChI is InChI=1S/C19H29NO7/c1-6-19(12(2)11-20(3)4,13-8-7-9-14(10-13)26-5)27-18(25)16(22)15(21)17(23)24/h7-10,12,15-16,21-22H,6,11H2,1-5H3,(H,23,24)/t12-,15?,16?,19+/m1/s1.

What are the key properties of 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 383.44 g/mol, XLogP of 0.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 91443203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).