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

C23H16Cl2N2O9 — CID 126387378

IUPAC(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C23H16Cl2N2O9/c24-14-7-3-12(4-8-14)22(32)35-17(20(29)27-26-19(28)16-2-1-11-34-16)18(21(30)31)36-23(33)13-5-9-15(25)10-6-13/h1-11,17-18H,(H,26,28)(H,27,29)(H,30,31)/t17-,18-/m0/s1
InChIKeyPABPXQYZHXICDX-ROUUACIJSA-N
MW535.29 g/mol
LogP2.88
Rot. Bonds8

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

(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid (PubChem CID 126387378) has the molecular formula C23H16Cl2N2O9 and a molecular weight of 535.29 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
PubChem CID126387378
Molecular FormulaC23H16Cl2N2O9
Molecular Weight535.29 g/mol
Exact Mass534.02
IUPAC Name(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C23H16Cl2N2O9/c24-14-7-3-12(4-8-14)22(32)35-17(20(29)27-26-19(28)16-2-1-11-34-16)18(21(30)31)36-23(33)13-5-9-15(25)10-6-13/h1-11,17-18H,(H,26,28)(H,27,29)(H,30,31)/t17-,18-/m0/s1
InChIKeyPABPXQYZHXICDX-ROUUACIJSA-N
XLogP2.88
TPSA161.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.29
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126386315
(2R,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 126392831
(2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126386353
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
(2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126389609
[(1S)-1,2-bis(furan-2-yl)-2-oxoethyl] 4-chlorobenzoate
CID 28923982
(2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126393163
(2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126387990
(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383497
(2R,3R)-4-[2-[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380917
(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 126374896
(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126392547

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid (CID 126387378) is (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid is O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1ccco1)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid?
The InChIKey is PABPXQYZHXICDX-ROUUACIJSA-N. The full InChI is InChI=1S/C23H16Cl2N2O9/c24-14-7-3-12(4-8-14)22(32)35-17(20(29)27-26-19(28)16-2-1-11-34-16)18(21(30)31)36-23(33)13-5-9-15(25)10-6-13/h1-11,17-18H,(H,26,28)(H,27,29)(H,30,31)/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid?
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid has a molecular weight of 535.29 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 126387378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).