methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate

C24H21N3O4 — CID 11742567

IUPACmethyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate
SMILESCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(/N=N/c2ccccc2)c1
InChIInChI=1S/C24H21N3O4/c1-31-24(30)22(28)21(15-17-9-4-2-5-10-17)25-23(29)18-11-8-14-20(16-18)27-26-19-12-6-3-7-13-19/h2-14,16,21H,15H2,1H3,(H,25,29)/b27-26+/t21-/m0/s1
InChIKeyIHCVNBIUEVTMQR-ZPKNHPDFSA-N
MW415.45 g/mol
LogP4.19
Rot. Bonds8

About methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate

methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate (PubChem CID 11742567) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate
PubChem CID11742567
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namemethyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate
SMILESCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(/N=N/c2ccccc2)c1
InChIInChI=1S/C24H21N3O4/c1-31-24(30)22(28)21(15-17-9-4-2-5-10-17)25-23(29)18-11-8-14-20(16-18)27-26-19-12-6-3-7-13-19/h2-14,16,21H,15H2,1H3,(H,25,29)/b27-26+/t21-/m0/s1
InChIKeyIHCVNBIUEVTMQR-ZPKNHPDFSA-N
XLogP4.19
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate?
The IUPAC name of methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate (CID 11742567) is methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate?
The canonical SMILES for methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate is COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(/N=N/c2ccccc2)c1.
What is the InChIKey of methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate?
The InChIKey is IHCVNBIUEVTMQR-ZPKNHPDFSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-31-24(30)22(28)21(15-17-9-4-2-5-10-17)25-23(29)18-11-8-14-20(16-18)27-26-19-12-6-3-7-13-19/h2-14,16,21H,15H2,1H3,(H,25,29)/b27-26+/t21-/m0/s1.
What are the key properties of methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate?
methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate has a molecular weight of 415.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate is sourced from PubChem (CID 11742567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).