(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid

C22H22N2O5S — CID 13054006

IUPAC(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid
SMILESC[C@H](CSC(=O)c1ccccc1)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C22H22N2O5S/c1-15(14-30-21(28)17-10-6-3-7-11-17)19(25)24-18(20(26)27)13-23(22(24)29)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,26,27)/t15-,18+/m1/s1
InChIKeyGKCDGYKOAOPSSB-QAPCUYQASA-N
MW426.49 g/mol
LogP3.11
Rot. Bonds7

About (4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid

(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13054006) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13054006
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid
SMILESC[C@H](CSC(=O)c1ccccc1)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C22H22N2O5S/c1-15(14-30-21(28)17-10-6-3-7-11-17)19(25)24-18(20(26)27)13-23(22(24)29)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,26,27)/t15-,18+/m1/s1
InChIKeyGKCDGYKOAOPSSB-QAPCUYQASA-N
XLogP3.11
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-ethyl-2-oxoimidazolidine-4-carboxylic acid
CID 13053998
(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
CID 13456389
(4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid
CID 56618154
(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 56639309
(4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
CID 56636605
(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12915727
(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 88773807
(2R,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 71753027
1-[2-methyl-3-(pyridine-3-carbonylsulfanyl)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 54062385
ethyl 1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57054254
ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57272025

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid (CID 13054006) is (4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid is C[C@H](CSC(=O)c1ccccc1)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is GKCDGYKOAOPSSB-QAPCUYQASA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-15(14-30-21(28)17-10-6-3-7-11-17)19(25)24-18(20(26)27)13-23(22(24)29)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,26,27)/t15-,18+/m1/s1.
What are the key properties of (4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid?
(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 426.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13054006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).