(2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid

C23H17Cl2NO8 — CID 126392831

IUPAC(2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)NCc1ccco1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2NO8/c24-15-7-3-13(4-8-15)22(30)33-18(20(27)26-12-17-2-1-11-32-17)19(21(28)29)34-23(31)14-5-9-16(25)10-6-14/h1-11,18-19H,12H2,(H,26,27)(H,28,29)/t18-,19+/m0/s1
InChIKeyTXFDFWYXELHICQ-RBUKOAKNSA-N
MW506.29 g/mol
LogP3.74
Rot. Bonds9

About (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid

(2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid (PubChem CID 126392831) has the molecular formula C23H17Cl2NO8 and a molecular weight of 506.29 g/mol. Its IUPAC name is (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
PubChem CID126392831
Molecular FormulaC23H17Cl2NO8
Molecular Weight506.29 g/mol
Exact Mass505.03
IUPAC Name(2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)NCc1ccco1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2NO8/c24-15-7-3-13(4-8-15)22(30)33-18(20(27)26-12-17-2-1-11-32-17)19(21(28)29)34-23(31)14-5-9-16(25)10-6-14/h1-11,18-19H,12H2,(H,26,27)(H,28,29)/t18-,19+/m0/s1
InChIKeyTXFDFWYXELHICQ-RBUKOAKNSA-N
XLogP3.74
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.29
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

2,3-dibenzoyloxy-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 3413465
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126387378
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
1-(4-chlorophenyl)-N-(furan-2-ylmethyl)ethenamine;hydroiodide
CID 2806953
(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126392547
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7478024
(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383497
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126382505
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 8021648
[(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid (CID 126392831) is (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid is O=C(O[C@H](C(=O)NCc1ccco1)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The InChIKey is TXFDFWYXELHICQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H17Cl2NO8/c24-15-7-3-13(4-8-15)22(30)33-18(20(27)26-12-17-2-1-11-32-17)19(21(28)29)34-23(31)14-5-9-16(25)10-6-14/h1-11,18-19H,12H2,(H,26,27)(H,28,29)/t18-,19+/m0/s1.
What are the key properties of (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid?
(2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid has a molecular weight of 506.29 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 126392831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).