2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid

C23H19NO8 — CID 3413465

IUPAC2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccco1)c1ccccc1
InChIInChI=1S/C23H19NO8/c25-20(24-14-17-12-7-13-30-17)18(31-22(28)15-8-3-1-4-9-15)19(21(26)27)32-23(29)16-10-5-2-6-11-16/h1-13,18-19H,14H2,(H,24,25)(H,26,27)
InChIKeyYOIYPGRFCNTJIU-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.43
Rot. Bonds9

About 2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid

2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid (PubChem CID 3413465) has the molecular formula C23H19NO8 and a molecular weight of 437.40 g/mol. Its IUPAC name is 2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
PubChem CID3413465
Molecular FormulaC23H19NO8
Molecular Weight437.40 g/mol
Exact Mass437.11
IUPAC Name2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccco1)c1ccccc1
InChIInChI=1S/C23H19NO8/c25-20(24-14-17-12-7-13-30-17)18(31-22(28)15-8-3-1-4-9-15)19(21(26)27)32-23(29)16-10-5-2-6-11-16/h1-13,18-19H,14H2,(H,24,25)(H,26,27)
InChIKeyYOIYPGRFCNTJIU-UHFFFAOYSA-N
XLogP2.43
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 126392831
(2S,3S)-2,3-dibenzoyloxy-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 41302288
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 41301860
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2S)-2-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]oxypropanoic acid
CID 104876319
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7478024
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7470534
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507677
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18195612
(2S,3R)-4-[(2-methoxyphenyl)methylamino]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380931
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488800
[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The IUPAC name of 2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid (CID 3413465) is 2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid is O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)NCc1ccco1)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The InChIKey is YOIYPGRFCNTJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO8/c25-20(24-14-17-12-7-13-30-17)18(31-22(28)15-8-3-1-4-9-15)19(21(26)27)32-23(29)16-10-5-2-6-11-16/h1-13,18-19H,14H2,(H,24,25)(H,26,27).
What are the key properties of 2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid?
2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid has a molecular weight of 437.40 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3413465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).