4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid

C21H22FN3O5S — CID 86599816

IUPAC4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C21H22FN3O5S/c22-15-4-6-16(7-5-15)30-18-8-3-14(11-24-18)12-25-13-17(10-19(25)26)31-21(29)23-9-1-2-20(27)28/h3-8,11,17H,1-2,9-10,12-13H2,(H,23,29)(H,27,28)/t17-/m1/s1
InChIKeyPAJFURJUAVTLQE-QGZVFWFLSA-N
MW447.49 g/mol
LogP3.42
Rot. Bonds9

About 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid

4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid (PubChem CID 86599816) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid
PubChem CID86599816
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C21H22FN3O5S/c22-15-4-6-16(7-5-15)30-18-8-3-14(11-24-18)12-25-13-17(10-19(25)26)31-21(29)23-9-1-2-20(27)28/h3-8,11,17H,1-2,9-10,12-13H2,(H,23,29)(H,27,28)/t17-/m1/s1
InChIKeyPAJFURJUAVTLQE-QGZVFWFLSA-N
XLogP3.42
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid with MolForge

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Related Compounds

S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methylsulfanylcarbamic acid
CID 87951253
S-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178
(4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one
CID 90964240
[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]methyl carbamodithioate
CID 87950842
S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093174
(4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
CID 98258923
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55800742
4-(cyclohexylcarbamoylamino)-N-[6-(4-fluorophenoxy)-3-pyridinyl]butanamide
CID 55714103
(2S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylmorpholine-4-carboxamide
CID 94030864
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 166364368
1-amino-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119847805

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid?
The IUPAC name of 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid (CID 86599816) is 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid.
What is the SMILES notation for 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid?
The canonical SMILES for 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid is O=C(O)CCCNC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1.
What is the InChIKey of 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid?
The InChIKey is PAJFURJUAVTLQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c22-15-4-6-16(7-5-15)30-18-8-3-14(11-24-18)12-25-13-17(10-19(25)26)31-21(29)23-9-1-2-20(27)28/h3-8,11,17H,1-2,9-10,12-13H2,(H,23,29)(H,27,28)/t17-/m1/s1.
What are the key properties of 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid?
4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid has a molecular weight of 447.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid is sourced from PubChem (CID 86599816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).