(2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid

C16H21NO4S2 — CID 88796179

IUPAC(2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(SSCC(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H21NO4S2/c1-10-3-5-13(6-4-10)23-22-9-11(2)15(19)17-8-12(18)7-14(17)16(20)21/h3-6,11-12,14,18H,7-9H2,1-2H3,(H,20,21)/t11?,12-,14+/m1/s1
InChIKeyGAGCJEGJGSFRBU-AOUZGSJDSA-N
MW355.48 g/mol
LogP2.42
Rot. Bonds6

About (2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88796179) has the molecular formula C16H21NO4S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID88796179
Molecular FormulaC16H21NO4S2
Molecular Weight355.48 g/mol
Exact Mass355.09
IUPAC Name(2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(SSCC(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H21NO4S2/c1-10-3-5-13(6-4-10)23-22-9-11(2)15(19)17-8-12(18)7-14(17)16(20)21/h3-6,11-12,14,18H,7-9H2,1-2H3,(H,20,21)/t11?,12-,14+/m1/s1
InChIKeyGAGCJEGJGSFRBU-AOUZGSJDSA-N
XLogP2.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-[2-amino-2-(4-methylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106312428
(2S,4R)-1-(4-carboxy-2-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 70609607
(2S,4R)-4-hydroxy-1-[1-(4-methylphenyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63844244
(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18596069
(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712321
4-hydroxy-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43171339
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
CID 79000986
1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158430
(2R,4R)-1-[2-(4-bromophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000208
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712988
(2S)-4-hydroxy-1-(2-propan-2-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 61152101
1-[(2S)-2-amino-3-phenylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158237

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 88796179) is (2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(SSCC(C)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GAGCJEGJGSFRBU-AOUZGSJDSA-N. The full InChI is InChI=1S/C16H21NO4S2/c1-10-3-5-13(6-4-10)23-22-9-11(2)15(19)17-8-12(18)7-14(17)16(20)21/h3-6,11-12,14,18H,7-9H2,1-2H3,(H,20,21)/t11?,12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88796179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).