(2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid

C20H19NO7 — CID 22831366

IUPAC(2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid
SMILESCN(C)C(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H19NO7/c1-21(2)17(22)15(27-19(25)13-9-5-3-6-10-13)16(18(23)24)28-20(26)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyLINPSOODYGSBAH-HOTGVXAUSA-N
MW385.37 g/mol
LogP1.61
Rot. Bonds7

About (2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid

(2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid (PubChem CID 22831366) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid
PubChem CID22831366
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name(2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid
SMILESCN(C)C(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H19NO7/c1-21(2)17(22)15(27-19(25)13-9-5-3-6-10-13)16(18(23)24)28-20(26)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyLINPSOODYGSBAH-HOTGVXAUSA-N
XLogP1.61
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid (CID 22831366) is (2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid is CN(C)C(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid?
The InChIKey is LINPSOODYGSBAH-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H19NO7/c1-21(2)17(22)15(27-19(25)13-9-5-3-6-10-13)16(18(23)24)28-20(26)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid?
(2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid has a molecular weight of 385.37 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 22831366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).