3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid

C26H22ClN3O5 — CID 67973235

IUPAC3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESO=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)c1cnc(-c2ccccc2)o1
InChIInChI=1S/C26H22ClN3O5/c27-21-8-4-7-20(13-21)18-11-9-17(10-12-18)15-30(16-22(31)26(33)34)29-24(32)23-14-28-25(35-23)19-5-2-1-3-6-19/h1-14,22,31H,15-16H2,(H,29,32)(H,33,34)
InChIKeyNZOHLRKEXUWOPU-UHFFFAOYSA-N
MW491.93 g/mol
LogP4.25
Rot. Bonds9

About 3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid

3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (PubChem CID 67973235) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
PubChem CID67973235
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC Name3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESO=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)c1cnc(-c2ccccc2)o1
InChIInChI=1S/C26H22ClN3O5/c27-21-8-4-7-20(13-21)18-11-9-17(10-12-18)15-30(16-22(31)26(33)34)29-24(32)23-14-28-25(35-23)19-5-2-1-3-6-19/h1-14,22,31H,15-16H2,(H,29,32)(H,33,34)
InChIKeyNZOHLRKEXUWOPU-UHFFFAOYSA-N
XLogP4.25
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (CID 67973235) is 3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is O=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)c1cnc(-c2ccccc2)o1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The InChIKey is NZOHLRKEXUWOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c27-21-8-4-7-20(13-21)18-11-9-17(10-12-18)15-30(16-22(31)26(33)34)29-24(32)23-14-28-25(35-23)19-5-2-1-3-6-19/h1-14,22,31H,15-16H2,(H,29,32)(H,33,34).
What are the key properties of 3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid has a molecular weight of 491.93 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67973235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).