2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid

C25H24N2O4 — CID 2897893

IUPAC2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C25H24N2O4/c28-23(20-14-8-3-9-15-20)26-21(16-18-10-4-1-5-11-18)24(29)27-22(25(30)31)17-19-12-6-2-7-13-19/h1-15,21-22H,16-17H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyXHHGICRKFOUSQV-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.84
Rot. Bonds9

About 2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid

2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid (PubChem CID 2897893) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
PubChem CID2897893
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C25H24N2O4/c28-23(20-14-8-3-9-15-20)26-21(16-18-10-4-1-5-11-18)24(29)27-22(25(30)31)17-19-12-6-2-7-13-19/h1-15,21-22H,16-17H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyXHHGICRKFOUSQV-UHFFFAOYSA-N
XLogP2.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid (CID 2897893) is 2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is XHHGICRKFOUSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-23(20-14-8-3-9-15-20)26-21(16-18-10-4-1-5-11-18)24(29)27-22(25(30)31)17-19-12-6-2-7-13-19/h1-15,21-22H,16-17H2,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid?
2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 416.48 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2897893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).