1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid

C18H24N2O5S — CID 119355151

IUPAC1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C18H24N2O5S/c1-26-10-8-15(17(22)20-9-7-13(11-20)18(23)24)19-16(21)12-25-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,19,21)(H,23,24)
InChIKeyPQIQEJRUFNDLQP-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.24
Rot. Bonds9

About 1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid

1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355151) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119355151
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C18H24N2O5S/c1-26-10-8-15(17(22)20-9-7-13(11-20)18(23)24)19-16(21)12-25-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,19,21)(H,23,24)
InChIKeyPQIQEJRUFNDLQP-UHFFFAOYSA-N
XLogP1.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
N-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 25343255
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide;hydrochloride
CID 119595934
N-[(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 25342791
N-[4-methylsulfanyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]-2-phenoxyacetamide
CID 56579544
4-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-N-phenylpiperidine-1-carboxamide
CID 46700486
1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid
CID 119349803
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
N-(4-aminocyclohexyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119478059
N-[(2S)-1-[(3R)-3-anilinopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]propanamide
CID 95300013
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenoxyacetamide
CID 110351364
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-2-phenoxyacetamide
CID 110347375

Frequently Asked Questions

What is the IUPAC name of 1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid (CID 119355151) is 1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid is CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PQIQEJRUFNDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-26-10-8-15(17(22)20-9-7-13(11-20)18(23)24)19-16(21)12-25-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid?
1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).