2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid

C20H29N3O4S — CID 87390404

IUPAC2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@H](NC(=S)NCC1(C(C)(C)C)CCCN1C(=O)O)c1ccccc1
InChIInChI=1S/C20H29N3O4S/c1-19(2,3)20(11-8-12-23(20)18(25)26)13-21-17(28)22-15(16(24)27-4)14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,25,26)(H2,21,22,28)/t15-,20?/m1/s1
InChIKeyHZOAMJWMWGHEOV-IWPPFLRJSA-N
MW407.54 g/mol
LogP2.92
Rot. Bonds5

About 2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid

2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 87390404) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID87390404
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@H](NC(=S)NCC1(C(C)(C)C)CCCN1C(=O)O)c1ccccc1
InChIInChI=1S/C20H29N3O4S/c1-19(2,3)20(11-8-12-23(20)18(25)26)13-21-17(28)22-15(16(24)27-4)14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,25,26)(H2,21,22,28)/t15-,20?/m1/s1
InChIKeyHZOAMJWMWGHEOV-IWPPFLRJSA-N
XLogP2.92
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-tert-butyl-2-[[[(1S)-3-methoxy-3-oxo-1-phenylpropyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid
CID 87389998
(2R)-2-tert-butyl-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid
CID 67445507
methyl 2-phenyl-2-(pyrrolidine-1-carbonylamino)acetate
CID 79161746
methyl (2R)-2-[[(2S)-2-hydroxy-2-methylbutanoyl]amino]-2-phenylacetate
CID 10778083
methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate
CID 81399531
methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate
CID 116677618
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-(tert-butylcarbamoylamino)-2-phenylacetate
CID 62115093
4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300204
methyl 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-phenylacetate
CID 79793300
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
methyl 2-phenyl-2-[3-(propan-2-ylamino)propanoylamino]acetate
CID 62111192

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid (CID 87390404) is 2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid is COC(=O)[C@H](NC(=S)NCC1(C(C)(C)C)CCCN1C(=O)O)c1ccccc1.
What is the InChIKey of 2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HZOAMJWMWGHEOV-IWPPFLRJSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-19(2,3)20(11-8-12-23(20)18(25)26)13-21-17(28)22-15(16(24)27-4)14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,25,26)(H2,21,22,28)/t15-,20?/m1/s1.
What are the key properties of 2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid?
2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87390404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).