(2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid

C28H30N2O4S2 — CID 10625854

About (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 10625854) has the molecular formula C28H30N2O4S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 10625854
• Molecular Formula: C28H30N2O4S2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.16
• IUPAC Name: (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: O=C(O)[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
• InChI: InChI=1S/C28H30N2O4S2/c31-26(30-24(28(33)34)19-36-18-22-14-8-3-9-15-22)23(16-20-10-4-1-5-11-20)29-27(32)25(35)17-21-12-6-2-7-13-21/h1-15,23-25,35H,16-19H2,(H,29,32)(H,30,31)(H,33,34)/t23-,24-,25-/m0/s1
• InChIKey: GOLABEZEQYPTTR-SDHOMARFSA-N
• XLogP: 3.76
• TPSA: 95.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid (CID 10625854) is (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid is O=C(O)[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1.

What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is GOLABEZEQYPTTR-SDHOMARFSA-N. The full InChI is InChI=1S/C28H30N2O4S2/c31-26(30-24(28(33)34)19-36-18-22-14-8-3-9-15-22)23(16-20-10-4-1-5-11-20)29-27(32)25(35)17-21-12-6-2-7-13-21/h1-15,23-25,35H,16-19H2,(H,29,32)(H,30,31)(H,33,34)/t23-,24-,25-/m0/s1.

What are the key properties of (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid?

(2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 522.69 g/mol, XLogP of 3.76, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 10625854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).