(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C16H19NO3S2 — CID 12945202

IUPAC(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CSC(=S)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H19NO3S2/c1-11(10-22-16(21)12-6-3-2-4-7-12)14(18)17-9-5-8-13(17)15(19)20/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,19,20)/t11-,13+/m1/s1
InChIKeyNZKAYDQRPBNRFQ-YPMHNXCESA-N
MW337.47 g/mol
LogP2.81
Rot. Bonds5

About (2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 12945202) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID12945202
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CSC(=S)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H19NO3S2/c1-11(10-22-16(21)12-6-3-2-4-7-12)14(18)17-9-5-8-13(17)15(19)20/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,19,20)/t11-,13+/m1/s1
InChIKeyNZKAYDQRPBNRFQ-YPMHNXCESA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 14282339
(2S)-1-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 97302026
1-[2-[[(2R)-2-benzamido-3-benzoylsulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 88695614
(2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 86595502
(2R)-1-[(2S)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71589786
(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11773841
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid
CID 174794820
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-[(2S)-2-[(2-benzylsulfanyl-1-carboxyethyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67852362

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 12945202) is (2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](CSC(=S)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NZKAYDQRPBNRFQ-YPMHNXCESA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-11(10-22-16(21)12-6-3-2-4-7-12)14(18)17-9-5-8-13(17)15(19)20/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,19,20)/t11-,13+/m1/s1.
What are the key properties of (2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 337.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12945202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).