(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid

C22H26N3O6PS2 — CID 139647759

About (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid (PubChem CID 139647759) has the molecular formula C22H26N3O6PS2 and a molecular weight of 523.57 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid
• PubChem CID: 139647759
• Molecular Formula: C22H26N3O6PS2
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.10
• IUPAC Name: (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid
• SMILES: O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NP(=S)(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H26N3O6PS2/c26-19(24-18(14-33)21(29)23-13-20(27)28)12-11-17(22(30)31)25-32(34,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,33H,11-14H2,(H,23,29)(H,24,26)(H,25,34)(H,27,28)(H,30,31)/t17-,18-/m0/s1
• InChIKey: NCBAHFPZKIUMDJ-ROUUACIJSA-N
• XLogP: 0.47
• TPSA: 144.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid (CID 139647759) is (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid is O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NP(=S)(c1ccccc1)c1ccccc1)C(=O)O.

What is the InChIKey of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid?

The InChIKey is NCBAHFPZKIUMDJ-ROUUACIJSA-N. The full InChI is InChI=1S/C22H26N3O6PS2/c26-19(24-18(14-33)21(29)23-13-20(27)28)12-11-17(22(30)31)25-32(34,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,33H,11-14H2,(H,23,29)(H,24,26)(H,25,34)(H,27,28)(H,30,31)/t17-,18-/m0/s1.

What are the key properties of (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid?

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid has a molecular weight of 523.57 g/mol, XLogP of 0.47, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(diphenylphosphinothioylamino)-5-oxopentanoic acid is sourced from PubChem (CID 139647759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).