tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate

C23H36N2O5S — CID 69414052

IUPACtert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate
SMILESCOc1ccc(CNC(=O)[C@](N)(CS(=O)CC2CCCCC2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H36N2O5S/c1-22(2,3)30-21(27)23(24,16-31(28)15-18-8-6-5-7-9-18)20(26)25-14-17-10-12-19(29-4)13-11-17/h10-13,18H,5-9,14-16,24H2,1-4H3,(H,25,26)/t23-,31?/m1/s1
InChIKeyUWSMZWHEWSKOCH-WNEYBHKTSA-N
MW452.62 g/mol
LogP2.68
Rot. Bonds9

About tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate

tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate (PubChem CID 69414052) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate
PubChem CID69414052
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC Nametert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate
SMILESCOc1ccc(CNC(=O)[C@](N)(CS(=O)CC2CCCCC2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H36N2O5S/c1-22(2,3)30-21(27)23(24,16-31(28)15-18-8-6-5-7-9-18)20(26)25-14-17-10-12-19(29-4)13-11-17/h10-13,18H,5-9,14-16,24H2,1-4H3,(H,25,26)/t23-,31?/m1/s1
InChIKeyUWSMZWHEWSKOCH-WNEYBHKTSA-N
XLogP2.68
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-amino-2-(cyclohexylmethoxymethyl)-3-[[4-(dimethylamino)phenyl]methylamino]-3-oxopropanoate
CID 69412099
(2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 87823631
tert-butyl 4-[[3-(cyclohexylmethylsulfinyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1-oxo-1,3-thiazolidine-3-carboxylate
CID 22397783
cyclooctyl-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9265502
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]butanamide
CID 15516889
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
2-amino-N-[(4-methoxyphenyl)methyl]-2-phenylpropanamide
CID 62489084
(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
CID 87824143
2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate
CID 87822836
4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
CID 87824026
2-[(2-tert-butylcyclohexyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 55698129
tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
CID 21076685

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate?
The IUPAC name of tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate (CID 69414052) is tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate is COc1ccc(CNC(=O)[C@](N)(CS(=O)CC2CCCCC2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate?
The InChIKey is UWSMZWHEWSKOCH-WNEYBHKTSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-22(2,3)30-21(27)23(24,16-31(28)15-18-8-6-5-7-9-18)20(26)25-14-17-10-12-19(29-4)13-11-17/h10-13,18H,5-9,14-16,24H2,1-4H3,(H,25,26)/t23-,31?/m1/s1.
What are the key properties of tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate?
tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate has a molecular weight of 452.62 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-amino-2-(cyclohexylmethylsulfinylmethyl)-3-[(4-methoxyphenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 69414052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).