2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid

C26H24N2O6 — CID 2914567

IUPAC2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccc2c(c1)OCO2)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C26H24N2O6/c29-24(19-9-5-2-6-10-19)27-20(14-18-11-12-22-23(15-18)34-16-33-22)25(30)28-21(26(31)32)13-17-7-3-1-4-8-17/h1-12,15,20-21H,13-14,16H2,(H,27,29)(H,28,30)(H,31,32)
InChIKeyZTRSROBDSFTNKU-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.57
Rot. Bonds9

About 2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid

2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 2914567) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID2914567
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccc2c(c1)OCO2)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C26H24N2O6/c29-24(19-9-5-2-6-10-19)27-20(14-18-11-12-22-23(15-18)34-16-33-22)25(30)28-21(26(31)32)13-17-7-3-1-4-8-17/h1-12,15,20-21H,13-14,16H2,(H,27,29)(H,28,30)(H,31,32)
InChIKeyZTRSROBDSFTNKU-UHFFFAOYSA-N
XLogP2.57
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid (CID 2914567) is 2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZTRSROBDSFTNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c29-24(19-9-5-2-6-10-19)27-20(14-18-11-12-22-23(15-18)34-16-33-22)25(30)28-21(26(31)32)13-17-7-3-1-4-8-17/h1-12,15,20-21H,13-14,16H2,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 460.49 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2914567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).