(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid

C27H23N3O9 — CID 126374896

IUPAC(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H23N3O9/c1-16(31)28-20-14-12-17(13-15-20)23(32)29-30-24(33)21(38-26(36)18-8-4-2-5-9-18)22(25(34)35)39-27(37)19-10-6-3-7-11-19/h2-15,21-22H,1H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1
InChIKeyNRKWSTFXLBAIEI-VXKWHMMOSA-N
MW533.49 g/mol
LogP1.94
Rot. Bonds9

About (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid

(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid (PubChem CID 126374896) has the molecular formula C27H23N3O9 and a molecular weight of 533.49 g/mol. Its IUPAC name is (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
PubChem CID126374896
Molecular FormulaC27H23N3O9
Molecular Weight533.49 g/mol
Exact Mass533.14
IUPAC Name(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H23N3O9/c1-16(31)28-20-14-12-17(13-15-20)23(32)29-30-24(33)21(38-26(36)18-8-4-2-5-9-18)22(25(34)35)39-27(37)19-10-6-3-7-11-19/h2-15,21-22H,1H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1
InChIKeyNRKWSTFXLBAIEI-VXKWHMMOSA-N
XLogP1.94
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-2,3-dibenzoyloxy-4-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
CID 126386174
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714
(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126381195
(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126383590
(2R,3R)-4-[2-[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380917
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
CID 126382970
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126379550
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126384927
(2R,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126384929
(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382064
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid (CID 126374896) is (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid is CC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid?
The InChIKey is NRKWSTFXLBAIEI-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H23N3O9/c1-16(31)28-20-14-12-17(13-15-20)23(32)29-30-24(33)21(38-26(36)18-8-4-2-5-9-18)22(25(34)35)39-27(37)19-10-6-3-7-11-19/h2-15,21-22H,1H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/t21-,22-/m0/s1.
What are the key properties of (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid?
(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid has a molecular weight of 533.49 g/mol, XLogP of 1.94, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid is sourced from PubChem (CID 126374896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).