(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid

C32H27N3O7 — CID 126382184

IUPAC(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
SMILESCc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C32H27N3O7/c1-20-8-12-22(13-9-20)31(39)41-27(28(30(37)38)42-32(40)23-14-10-21(2)11-15-23)29(36)33-24-16-18-26(19-17-24)35-34-25-6-4-3-5-7-25/h3-19,27-28H,1-2H3,(H,33,36)(H,37,38)/b35-34+/t27-,28+/m0/s1
InChIKeyJFBUEVGGCIZKGS-UVXDLVNYSA-N
MW565.58 g/mol
LogP6.19
Rot. Bonds10

About (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid

(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (PubChem CID 126382184) has the molecular formula C32H27N3O7 and a molecular weight of 565.58 g/mol. Its IUPAC name is (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.

Molecular Properties

Compound Name(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
PubChem CID126382184
Molecular FormulaC32H27N3O7
Molecular Weight565.58 g/mol
Exact Mass565.18
IUPAC Name(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
SMILESCc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C32H27N3O7/c1-20-8-12-22(13-9-20)31(39)41-27(28(30(37)38)42-32(40)23-14-10-21(2)11-15-23)29(36)33-24-16-18-26(19-17-24)35-34-25-6-4-3-5-7-25/h3-19,27-28H,1-2H3,(H,33,36)(H,37,38)/b35-34+/t27-,28+/m0/s1
InChIKeyJFBUEVGGCIZKGS-UVXDLVNYSA-N
XLogP6.19
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383497
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383571
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383573
(2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126387745
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381277
(2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381276
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
CID 126386393
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301283

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The IUPAC name of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (CID 126382184) is (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.
What is the SMILES notation for (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The canonical SMILES for (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The InChIKey is JFBUEVGGCIZKGS-UVXDLVNYSA-N. The full InChI is InChI=1S/C32H27N3O7/c1-20-8-12-22(13-9-20)31(39)41-27(28(30(37)38)42-32(40)23-14-10-21(2)11-15-23)29(36)33-24-16-18-26(19-17-24)35-34-25-6-4-3-5-7-25/h3-19,27-28H,1-2H3,(H,33,36)(H,37,38)/b35-34+/t27-,28+/m0/s1.
What are the key properties of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid has a molecular weight of 565.58 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is sourced from PubChem (CID 126382184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).