2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid

C26H24N2O6 — CID 2809186

IUPAC2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H24N2O6/c29-23(27-21(25(31)32)15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)24(30)28-22(26(33)34)16-18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyMLSKRIBBXHNCJR-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.54
Rot. Bonds10

About 2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 2809186) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID2809186
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H24N2O6/c29-23(27-21(25(31)32)15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)24(30)28-22(26(33)34)16-18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyMLSKRIBBXHNCJR-UHFFFAOYSA-N
XLogP2.54
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid (CID 2809186) is 2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is MLSKRIBBXHNCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c29-23(27-21(25(31)32)15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)24(30)28-22(26(33)34)16-18-9-5-2-6-10-18/h1-14,21-22H,15-16H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 460.49 g/mol, XLogP of 2.54, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-carboxy-2-phenylethyl)carbamoyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2809186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).