3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid

C17H18N2O4 — CID 22944663

IUPAC3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NCc2ccccc2O)cc1
InChIInChI=1S/C17H18N2O4/c20-15-4-2-1-3-13(15)11-19-14-7-5-12(6-8-14)17(23)18-10-9-16(21)22/h1-8,19-20H,9-11H2,(H,18,23)(H,21,22)
InChIKeyHIJVSTUTXVZAGQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.21
Rot. Bonds7

About 3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid

3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid (PubChem CID 22944663) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid
PubChem CID22944663
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NCc2ccccc2O)cc1
InChIInChI=1S/C17H18N2O4/c20-15-4-2-1-3-13(15)11-19-14-7-5-12(6-8-14)17(23)18-10-9-16(21)22/h1-8,19-20H,9-11H2,(H,18,23)(H,21,22)
InChIKeyHIJVSTUTXVZAGQ-UHFFFAOYSA-N
XLogP2.21
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(2-fluorophenyl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 43742171
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
4-[(2-fluorophenyl)methylamino]-N-(3-hydroxypropyl)benzamide
CID 111601526
N-ethyl-4-[(2-ethylphenyl)methylamino]benzamide
CID 62391591
3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230
3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid
CID 119223044
bis(3-benzamidopropanoic acid);piperazine
CID 3045072
ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 159197439
3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
CID 169356062
3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 119222892
4-[(2-fluorophenyl)methylamino]-N-prop-2-enylbenzamide
CID 60931867
3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 108807616

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid (CID 22944663) is 3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NCc2ccccc2O)cc1.
What is the InChIKey of 3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid?
The InChIKey is HIJVSTUTXVZAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-15-4-2-1-3-13(15)11-19-14-7-5-12(6-8-14)17(23)18-10-9-16(21)22/h1-8,19-20H,9-11H2,(H,18,23)(H,21,22).
What are the key properties of 3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid?
3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22944663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).