[(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate

C17H23NO3S3 — CID 87879504

IUPAC[(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate
SMILESCSc1ccc(CS[C@]2(C(=O)OC(=O)[C@H](C)CS)CCCN2)cc1
InChIInChI=1S/C17H23NO3S3/c1-12(10-22)15(19)21-16(20)17(8-3-9-18-17)24-11-13-4-6-14(23-2)7-5-13/h4-7,12,18,22H,3,8-11H2,1-2H3/t12-,17+/m1/s1
InChIKeyKHVNOJDEXXUXHX-PXAZEXFGSA-N
MW385.58 g/mol
LogP3.36
Rot. Bonds7

About [(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate

[(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate (PubChem CID 87879504) has the molecular formula C17H23NO3S3 and a molecular weight of 385.58 g/mol. Its IUPAC name is [(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate
PubChem CID87879504
Molecular FormulaC17H23NO3S3
Molecular Weight385.58 g/mol
Exact Mass385.08
IUPAC Name[(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate
SMILESCSc1ccc(CS[C@]2(C(=O)OC(=O)[C@H](C)CS)CCCN2)cc1
InChIInChI=1S/C17H23NO3S3/c1-12(10-22)15(19)21-16(20)17(8-3-9-18-17)24-11-13-4-6-14(23-2)7-5-13/h4-7,12,18,22H,3,8-11H2,1-2H3/t12-,17+/m1/s1
InChIKeyKHVNOJDEXXUXHX-PXAZEXFGSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methylsulfanylphenyl)-2-oxoacetyl]oxybutan-2-yl 2-oxo-2-[4-(sulfanylmethyl)phenyl]acetate
CID 59163538
methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929728
methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247572
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
(4-methylsulfanylphenyl)methanethiol
CID 14625012
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
ethyl 2-[(4-methylsulfanylphenyl)methylamino]propanoate
CID 54960333
methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
CID 115247440
methyl 1-[(4-methoxyphenyl)methylsulfanyl]cyclopentane-1-carboxylate
CID 15814381
2-ethyl-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 83080247

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate (CID 87879504) is [(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate is CSc1ccc(CS[C@]2(C(=O)OC(=O)[C@H](C)CS)CCCN2)cc1.
What is the InChIKey of [(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate?
The InChIKey is KHVNOJDEXXUXHX-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H23NO3S3/c1-12(10-22)15(19)21-16(20)17(8-3-9-18-17)24-11-13-4-6-14(23-2)7-5-13/h4-7,12,18,22H,3,8-11H2,1-2H3/t12-,17+/m1/s1.
What are the key properties of [(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate?
[(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate has a molecular weight of 385.58 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-3-sulfanylpropanoyl] (2S)-2-[(4-methylsulfanylphenyl)methylsulfanyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 87879504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).