(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

C35H31N3O9 — CID 126383590

IUPAC(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C35H31N3O9/c1-20-4-10-23(11-5-20)30(39)36-27-18-16-24(17-19-27)31(40)37-38-32(41)28(46-34(44)25-12-6-21(2)7-13-25)29(33(42)43)47-35(45)26-14-8-22(3)9-15-26/h4-19,28-29H,1-3H3,(H,36,39)(H,37,40)(H,38,41)(H,42,43)/t28-,29+/m1/s1
InChIKeyUBRLFXVBYHHROC-WDYNHAJCSA-N
MW637.65 g/mol
LogP4.16
Rot. Bonds10

About (2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126383590) has the molecular formula C35H31N3O9 and a molecular weight of 637.65 g/mol. Its IUPAC name is (2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126383590
Molecular FormulaC35H31N3O9
Molecular Weight637.65 g/mol
Exact Mass637.21
IUPAC Name(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C35H31N3O9/c1-20-4-10-23(11-5-20)30(39)36-27-18-16-24(17-19-27)31(40)37-38-32(41)28(46-34(44)25-12-6-21(2)7-13-25)29(33(42)43)47-35(45)26-14-8-22(3)9-15-26/h4-19,28-29H,1-3H3,(H,36,39)(H,37,40)(H,38,41)(H,42,43)/t28-,29+/m1/s1
InChIKeyUBRLFXVBYHHROC-WDYNHAJCSA-N
XLogP4.16
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.65
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 126374896
(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382064
(2R,3R)-4-[2-[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380917
(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
(2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126374921
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184
(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126381195
(2S,3R)-4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126387990
(2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385774

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 126383590) is (2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is Cc1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is UBRLFXVBYHHROC-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H31N3O9/c1-20-4-10-23(11-5-20)30(39)36-27-18-16-24(17-19-27)31(40)37-38-32(41)28(46-34(44)25-12-6-21(2)7-13-25)29(33(42)43)47-35(45)26-14-8-22(3)9-15-26/h4-19,28-29H,1-3H3,(H,36,39)(H,37,40)(H,38,41)(H,42,43)/t28-,29+/m1/s1.
What are the key properties of (2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 637.65 g/mol, XLogP of 4.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126383590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).