dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate

C31H33NO9 — CID 139192229

About dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate

dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate (PubChem CID 139192229) has the molecular formula C31H33NO9 and a molecular weight of 563.60 g/mol. Its IUPAC name is dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate.

Molecular Properties

• Compound Name: dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate
• PubChem CID: 139192229
• Molecular Formula: C31H33NO9
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.22
• IUPAC Name: dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate
• SMILES: C[C@@H](C(=O)c1ccccc1)[NH+](C)C.Cc1ccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
• InChI: InChI=1S/C20H18O8.C11H15NO/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-9(12(2)3)11(13)10-7-5-4-6-8-10/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);4-9H,1-3H3/t15-,16-;9-/m00/s1
• InChIKey: MKQRLNHHAKIZEW-TZTOXQGXSA-N
• XLogP: 1.29
• TPSA: 151.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate?

The IUPAC name of dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate (CID 139192229) is dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate.

What is the SMILES notation for dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate?

The canonical SMILES for dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate is C[C@@H](C(=O)c1ccccc1)[NH+](C)C.Cc1ccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.

What is the InChIKey of dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate?

The InChIKey is MKQRLNHHAKIZEW-TZTOXQGXSA-N. The full InChI is InChI=1S/C20H18O8.C11H15NO/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-9(12(2)3)11(13)10-7-5-4-6-8-10/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);4-9H,1-3H3/t15-,16-;9-/m00/s1.

What are the key properties of dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate?

dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate has a molecular weight of 563.60 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate is sourced from PubChem (CID 139192229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).