5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid

C13H23N3O6S — CID 68723198

IUPAC5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid
SMILESNC(=O)[C@@H](CS(=O)(=O)CCCCC(=O)O)NC(=O)[C@H]1CCCN1
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)/t9-,10-/m1/s1
InChIKeyZZJUIKSURSANOZ-NXEZZACHSA-N
MW349.41 g/mol
LogP-1.62
Rot. Bonds10

About 5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid

5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid (PubChem CID 68723198) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid.

Molecular Properties

Compound Name5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid
PubChem CID68723198
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Name5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid
SMILESNC(=O)[C@@H](CS(=O)(=O)CCCCC(=O)O)NC(=O)[C@H]1CCCN1
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)/t9-,10-/m1/s1
InChIKeyZZJUIKSURSANOZ-NXEZZACHSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid?
The IUPAC name of 5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid (CID 68723198) is 5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid.
What is the SMILES notation for 5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid?
The canonical SMILES for 5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid is NC(=O)[C@@H](CS(=O)(=O)CCCCC(=O)O)NC(=O)[C@H]1CCCN1.
What is the InChIKey of 5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid?
The InChIKey is ZZJUIKSURSANOZ-NXEZZACHSA-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)/t9-,10-/m1/s1.
What are the key properties of 5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid?
5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]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-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid is sourced from PubChem (CID 68723198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).