sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C22H30N3NaO8S — CID 164616790

About sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 164616790) has the molecular formula C22H30N3NaO8S and a molecular weight of 519.55 g/mol. Its IUPAC name is sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• PubChem CID: 164616790
• Molecular Formula: C22H30N3NaO8S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.17
• IUPAC Name: sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• SMILES: C[C@H](OC(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])c1ccccc1.[Na+]
• InChI: InChI=1S/C22H31N3O8S.Na/c1-13(15-5-3-2-4-6-15)33-22(29)25-17(11-14-7-8-14)20(27)24-18(21(28)34(30,31)32)12-16-9-10-23-19(16)26;/h2-6,13-14,16-18,21,28H,7-12H2,1H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t13-,16-,17-,18-,21?;/m0./s1
• InChIKey: SYCLUGSQZALHTQ-AZXRKPFSSA-M
• XLogP: -2.48
• TPSA: 173.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The IUPAC name of sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 164616790) is sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The canonical SMILES for sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is C[C@H](OC(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])c1ccccc1.[Na+].

What is the InChIKey of sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The InChIKey is SYCLUGSQZALHTQ-AZXRKPFSSA-M. The full InChI is InChI=1S/C22H31N3O8S.Na/c1-13(15-5-3-2-4-6-15)33-22(29)25-17(11-14-7-8-14)20(27)24-18(21(28)34(30,31)32)12-16-9-10-23-19(16)26;/h2-6,13-14,16-18,21,28H,7-12H2,1H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t13-,16-,17-,18-,21?;/m0./s1.

What are the key properties of sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 519.55 g/mol, XLogP of -2.48, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-2-[[(2S)-3-cyclopropyl-2-[[(1S)-1-phenylethoxy]carbonylamino]propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 164616790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).