sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C21H29FN3NaO8S — CID 166633031

About sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 166633031) has the molecular formula C21H29FN3NaO8S and a molecular weight of 525.53 g/mol. Its IUPAC name is sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• PubChem CID: 166633031
• Molecular Formula: C21H29FN3NaO8S
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.16
• IUPAC Name: sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• SMILES: CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C21H30FN3O8S.Na/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26;/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t14-,16-,17-,20?;/m0./s1
• InChIKey: XBVODDVBBWXNHW-OPOLGWMESA-M
• XLogP: -2.65
• 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	525.53
LogP ≤ 5	-2.65
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)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The IUPAC name of sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 166633031) is sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The canonical SMILES for sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The InChIKey is XBVODDVBBWXNHW-OPOLGWMESA-M. The full InChI is InChI=1S/C21H30FN3O8S.Na/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26;/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t14-,16-,17-,20?;/m0./s1.

What are the key properties of sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

sodium (2S)-2-[[(2S)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 525.53 g/mol, XLogP of -2.65, 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)-2-[(3-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 166633031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).