2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid

C22H21N3O2 — CID 123906750

IUPAC2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid
SMILESNC(Cc1ccc(/N=N/C(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H21N3O2/c23-20(22(26)27)15-16-11-13-19(14-12-16)24-25-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-21H,15,23H2,(H,26,27)/b25-24+
InChIKeyDYKLTPWVHUHSKY-OCOZRVBESA-N
MW359.43 g/mol
LogP4.51
Rot. Bonds7

About 2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid

2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid (PubChem CID 123906750) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid
PubChem CID123906750
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid
SMILESNC(Cc1ccc(/N=N/C(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H21N3O2/c23-20(22(26)27)15-16-11-13-19(14-12-16)24-25-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-21H,15,23H2,(H,26,27)/b25-24+
InChIKeyDYKLTPWVHUHSKY-OCOZRVBESA-N
XLogP4.51
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[4-(ethyldiazenyl)phenyl]propanoic acid
CID 170656104
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
2-amino-3-phenylpropanoic acid;nitrous acid
CID 54766273
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
CID 70476310
CID 70476310
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid (CID 123906750) is 2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid is NC(Cc1ccc(/N=N/C(c2ccccc2)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid?
The InChIKey is DYKLTPWVHUHSKY-OCOZRVBESA-N. The full InChI is InChI=1S/C22H21N3O2/c23-20(22(26)27)15-16-11-13-19(14-12-16)24-25-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-21H,15,23H2,(H,26,27)/b25-24+.
What are the key properties of 2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid?
2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid has a molecular weight of 359.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid is sourced from PubChem (CID 123906750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).