3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

C20H26N2O4S — CID 119241080

IUPAC3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CC(=O)N(C3CCCC3)C2)c1
InChIInChI=1S/C20H26N2O4S/c23-18-11-15(12-22(18)17-6-1-2-7-17)20(26)21-16-5-3-4-14(10-16)13-27-9-8-19(24)25/h3-5,10,15,17H,1-2,6-9,11-13H2,(H,21,26)(H,24,25)
InChIKeyNCXFEDLOOLLYCN-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.12
Rot. Bonds8

About 3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241080) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241080
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)C2CC(=O)N(C3CCCC3)C2)c1
InChIInChI=1S/C20H26N2O4S/c23-18-11-15(12-22(18)17-6-1-2-7-17)20(26)21-16-5-3-4-14(10-16)13-27-9-8-19(24)25/h3-5,10,15,17H,1-2,6-9,11-13H2,(H,21,26)(H,24,25)
InChIKeyNCXFEDLOOLLYCN-UHFFFAOYSA-N
XLogP3.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240650
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
1-cyclopentyl-N-[3-(cyclopropanecarbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46568551
(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 2266114
(3S)-1-cyclopentyl-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364552
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 72931407
(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 1116191
1-cycloheptyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113185547
3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526370
(3S)-1-cyclopentyl-N-[3-(cyclopropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 27447746
(3R)-1-cyclopentyl-5-oxo-N-(4-phenylphenyl)pyrrolidine-3-carboxamide
CID 8571471
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 119241080) is 3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)C2CC(=O)N(C3CCCC3)C2)c1.
What is the InChIKey of 3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is NCXFEDLOOLLYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c23-18-11-15(12-22(18)17-6-1-2-7-17)20(26)21-16-5-3-4-14(10-16)13-27-9-8-19(24)25/h3-5,10,15,17H,1-2,6-9,11-13H2,(H,21,26)(H,24,25).
What are the key properties of 3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 390.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).