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

C21H30FN3O8S — CID 166771772

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

(2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid (PubChem CID 166771772) has the molecular formula C21H30FN3O8S and a molecular weight of 503.55 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
• PubChem CID: 166771772
• Molecular Formula: C21H30FN3O8S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.17
• IUPAC Name: (2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
• SMILES: CC(C)CC(NC(=O)OCc1ccccc1F)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
• InChI: InChI=1S/C21H30FN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,12-13,16-17,20,28H,7-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13?,16?,17-,20?/m0/s1
• InChIKey: YHTJJJWOCYNCMM-AHZNYDLESA-N
• XLogP: 0.68
• TPSA: 171.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid?

The IUPAC name of (2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid (CID 166771772) is (2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid.

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

The canonical SMILES for (2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid is CC(C)CC(NC(=O)OCc1ccccc1F)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O.

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

The InChIKey is YHTJJJWOCYNCMM-AHZNYDLESA-N. The full InChI is InChI=1S/C21H30FN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,12-13,16-17,20,28H,7-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13?,16?,17-,20?/m0/s1.

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

(2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid has a molecular weight of 503.55 g/mol, XLogP of 0.68, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2-fluorophenyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 166771772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).