(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid

C18H21NO5S — CID 15942736

IUPAC(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)S[C@@H](C(=O)c1ccccc1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H21NO5S/c1-11(17(22)19-10-6-9-14(19)18(23)24)16(25-12(2)20)15(21)13-7-4-3-5-8-13/h3-5,7-8,11,14,16H,6,9-10H2,1-2H3,(H,23,24)/t11-,14+,16-/m1/s1
InChIKeyFLRNAFWKDUMBPC-DIOULYMOSA-N
MW363.44 g/mol
LogP2.23
Rot. Bonds6

About (2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 15942736) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID15942736
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)S[C@@H](C(=O)c1ccccc1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H21NO5S/c1-11(17(22)19-10-6-9-14(19)18(23)24)16(25-12(2)20)15(21)13-7-4-3-5-8-13/h3-5,7-8,11,14,16H,6,9-10H2,1-2H3,(H,23,24)/t11-,14+,16-/m1/s1
InChIKeyFLRNAFWKDUMBPC-DIOULYMOSA-N
XLogP2.23
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 23337578
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945202
(2R)-1-[2-(3-acetylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372078
1-(2-anilinopropanoyl)pyrrolidine-2-carboxylic acid
CID 18623712
(4R)-3-[(2S)-3-acetylsulfanyl-4-(3-cyanophenyl)-2-methyl-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 57214954
(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22805631

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid (CID 15942736) is (2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid is CC(=O)S[C@@H](C(=O)c1ccccc1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FLRNAFWKDUMBPC-DIOULYMOSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-11(17(22)19-10-6-9-14(19)18(23)24)16(25-12(2)20)15(21)13-7-4-3-5-8-13/h3-5,7-8,11,14,16H,6,9-10H2,1-2H3,(H,23,24)/t11-,14+,16-/m1/s1.
What are the key properties of (2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3R)-3-acetylsulfanyl-2-methyl-4-oxo-4-phenylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15942736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).