methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate

C20H23N3O4S — CID 171386948

IUPACmethyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1csc([C@H](Cc2ccccc2)NC(C)=O)n1
InChIInChI=1S/C20H23N3O4S/c1-13(24)21-15(11-14-7-4-3-5-8-14)18-22-16(12-28-18)19(25)23-10-6-9-17(23)20(26)27-2/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3,(H,21,24)/t15-,17+/m0/s1
InChIKeyCYEFBKBVLKVVJY-DOTOQJQBSA-N
MW401.49 g/mol
LogP2.34
Rot. Bonds6

About methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 171386948) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID171386948
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namemethyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1csc([C@H](Cc2ccccc2)NC(C)=O)n1
InChIInChI=1S/C20H23N3O4S/c1-13(24)21-15(11-14-7-4-3-5-8-14)18-22-16(12-28-18)19(25)23-10-6-9-17(23)20(26)27-2/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3,(H,21,24)/t15-,17+/m0/s1
InChIKeyCYEFBKBVLKVVJY-DOTOQJQBSA-N
XLogP2.34
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate
CID 43623809
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 84556029
N-[4-[(2R)-2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 94671551
1-[2-[(2-methoxyacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033329
methyl 1-[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylate
CID 167179465
methyl 1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410192
(2S)-1-(2-acetamido-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 66264126
benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754
1-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 66390837
(2R)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371872
(2S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365625

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 171386948) is methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)c1csc([C@H](Cc2ccccc2)NC(C)=O)n1.
What is the InChIKey of methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is CYEFBKBVLKVVJY-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13(24)21-15(11-14-7-4-3-5-8-14)18-22-16(12-28-18)19(25)23-10-6-9-17(23)20(26)27-2/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3,(H,21,24)/t15-,17+/m0/s1.
What are the key properties of methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 171386948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).