2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid

C21H21NO7 — CID 2787253

IUPAC2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H21NO7/c1-13(2)22-18(23)16(28-20(26)14-9-5-3-6-10-14)17(19(24)25)29-21(27)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H,22,23)(H,24,25)
InChIKeyYUZORMGPDNJKHY-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.05
Rot. Bonds8

About 2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid

2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid (PubChem CID 2787253) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid
PubChem CID2787253
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H21NO7/c1-13(2)22-18(23)16(28-20(26)14-9-5-3-6-10-14)17(19(24)25)29-21(27)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H,22,23)(H,24,25)
InChIKeyYUZORMGPDNJKHY-UHFFFAOYSA-N
XLogP2.05
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid?
The IUPAC name of 2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid (CID 2787253) is 2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid is CC(C)NC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid?
The InChIKey is YUZORMGPDNJKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-13(2)22-18(23)16(28-20(26)14-9-5-3-6-10-14)17(19(24)25)29-21(27)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid?
2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid has a molecular weight of 399.40 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxy-4-oxo-4-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 2787253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).