(2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid

C25H21NO5S — CID 10297466

IUPAC(2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid
SMILESC[C@@H](NC(=O)c1ccccc1)C(=O)S[C@@H](Cc1ccc2oc3ccccc3c2c1)C(=O)O
InChIInChI=1S/C25H21NO5S/c1-15(26-23(27)17-7-3-2-4-8-17)25(30)32-22(24(28)29)14-16-11-12-21-19(13-16)18-9-5-6-10-20(18)31-21/h2-13,15,22H,14H2,1H3,(H,26,27)(H,28,29)/t15-,22+/m1/s1
InChIKeyIIPGRFRAWWCPLG-QRQCRPRQSA-N
MW447.51 g/mol
LogP4.66
Rot. Bonds7

About (2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid

(2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid (PubChem CID 10297466) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid
PubChem CID10297466
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC Name(2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid
SMILESC[C@@H](NC(=O)c1ccccc1)C(=O)S[C@@H](Cc1ccc2oc3ccccc3c2c1)C(=O)O
InChIInChI=1S/C25H21NO5S/c1-15(26-23(27)17-7-3-2-4-8-17)25(30)32-22(24(28)29)14-16-11-12-21-19(13-16)18-9-5-6-10-20(18)31-21/h2-13,15,22H,14H2,1H3,(H,26,27)(H,28,29)/t15-,22+/m1/s1
InChIKeyIIPGRFRAWWCPLG-QRQCRPRQSA-N
XLogP4.66
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid (CID 10297466) is (2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid is C[C@@H](NC(=O)c1ccccc1)C(=O)S[C@@H](Cc1ccc2oc3ccccc3c2c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid?
The InChIKey is IIPGRFRAWWCPLG-QRQCRPRQSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-15(26-23(27)17-7-3-2-4-8-17)25(30)32-22(24(28)29)14-16-11-12-21-19(13-16)18-9-5-6-10-20(18)31-21/h2-13,15,22H,14H2,1H3,(H,26,27)(H,28,29)/t15-,22+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid?
(2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid has a molecular weight of 447.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-benzamidopropanoyl]sulfanyl-3-dibenzofuran-2-ylpropanoic acid is sourced from PubChem (CID 10297466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).