5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid

C13H23N3O6S — CID 68723204

IUPAC5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid
SMILESNC(=O)C(CS(=O)(=O)CCCCC(=O)O)NC(=O)C1CCCN1
InChIInChI=1S/C13H23N3O6S/c14-12(19)10(16-13(20)9-4-3-6-15-9)8-23(21,22)7-2-1-5-11(17)18/h9-10,15H,1-8H2,(H2,14,19)(H,16,20)(H,17,18)
InChIKeyZZJUIKSURSANOZ-UHFFFAOYSA-N
MW349.41 g/mol
LogP-1.62
Rot. Bonds10

About 5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid

5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid (PubChem CID 68723204) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid.

Molecular Properties

Compound Name5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid
PubChem CID68723204
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Name5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid
SMILESNC(=O)C(CS(=O)(=O)CCCCC(=O)O)NC(=O)C1CCCN1
InChIInChI=1S/C13H23N3O6S/c14-12(19)10(16-13(20)9-4-3-6-15-9)8-23(21,22)7-2-1-5-11(17)18/h9-10,15H,1-8H2,(H2,14,19)(H,16,20)(H,17,18)
InChIKeyZZJUIKSURSANOZ-UHFFFAOYSA-N
XLogP-1.62
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Prolylmethionine
CID 5233577
Pro-Met
CID 7408173
Ala-Pro-Met
CID 57148303
Gly-Pro-Met
CID 67746222
Ala-Met-Pro
CID 145453643
Gly-Met-Pro
CID 145455670
Met-Ala-Pro
CID 145456833
Met-Gly-Pro
CID 145456943
Pro-Ala-Met
CID 145457376
Pro-Gly-Met
CID 145457473
Pro-Met-Ala
CID 145457529
Pro-Met-Met
CID 145457541

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid?
The IUPAC name of 5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid (CID 68723204) is 5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid.
What is the SMILES notation for 5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid?
The canonical SMILES for 5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid is NC(=O)C(CS(=O)(=O)CCCCC(=O)O)NC(=O)C1CCCN1.
What is the InChIKey of 5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid?
The InChIKey is ZZJUIKSURSANOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O6S/c14-12(19)10(16-13(20)9-4-3-6-15-9)8-23(21,22)7-2-1-5-11(17)18/h9-10,15H,1-8H2,(H2,14,19)(H,16,20)(H,17,18).
What are the key properties of 5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid?
5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid has a molecular weight of 349.41 g/mol, XLogP of -1.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid is sourced from PubChem (CID 68723204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).