3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid

C26H26N2O4 — CID 22341474

IUPAC3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid
SMILESCCN(Cc1cccc(-c2ccc(CC(C(N)=O)C(=O)O)cc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C26H26N2O4/c1-2-28(25(30)21-8-4-3-5-9-21)17-19-7-6-10-22(15-19)20-13-11-18(12-14-20)16-23(24(27)29)26(31)32/h3-15,23H,2,16-17H2,1H3,(H2,27,29)(H,31,32)
InChIKeyUXOSAMLGWYVHQN-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.74
Rot. Bonds9

About 3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid

3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid (PubChem CID 22341474) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid
PubChem CID22341474
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid
SMILESCCN(Cc1cccc(-c2ccc(CC(C(N)=O)C(=O)O)cc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C26H26N2O4/c1-2-28(25(30)21-8-4-3-5-9-21)17-19-7-6-10-22(15-19)20-13-11-18(12-14-20)16-23(24(27)29)26(31)32/h3-15,23H,2,16-17H2,1H3,(H2,27,29)(H,31,32)
InChIKeyUXOSAMLGWYVHQN-UHFFFAOYSA-N
XLogP3.74
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid (CID 22341474) is 3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid is CCN(Cc1cccc(-c2ccc(CC(C(N)=O)C(=O)O)cc2)c1)C(=O)c1ccccc1.
What is the InChIKey of 3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid?
The InChIKey is UXOSAMLGWYVHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-2-28(25(30)21-8-4-3-5-9-21)17-19-7-6-10-22(15-19)20-13-11-18(12-14-20)16-23(24(27)29)26(31)32/h3-15,23H,2,16-17H2,1H3,(H2,27,29)(H,31,32).
What are the key properties of 3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid?
3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid has a molecular weight of 430.50 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-[3-[[benzoyl(ethyl)amino]methyl]phenyl]phenyl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 22341474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).