4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid

C12H22N2O3S — CID 70862954

IUPAC4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)NC(=O)CCSCC1CNCC1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-8(2)14-11(15)3-4-18-7-9-5-13-6-10(9)12(16)17/h8-10,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCJQZBDRFBBFOSB-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.55
Rot. Bonds7

About 4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid

4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid (PubChem CID 70862954) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid
PubChem CID70862954
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)NC(=O)CCSCC1CNCC1C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-8(2)14-11(15)3-4-18-7-9-5-13-6-10(9)12(16)17/h8-10,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCJQZBDRFBBFOSB-UHFFFAOYSA-N
XLogP0.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid (CID 70862954) is 4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid is CC(C)NC(=O)CCSCC1CNCC1C(=O)O.
What is the InChIKey of 4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CJQZBDRFBBFOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-8(2)14-11(15)3-4-18-7-9-5-13-6-10(9)12(16)17/h8-10,13H,3-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid?
4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-oxo-3-(propan-2-ylamino)propyl]sulfanylmethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70862954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).