tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate

C21H26ClN3O5S — CID 177279810

IUPACtert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C[C@H](NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C21H26ClN3O5S/c1-13-5-10-17(31(28,29)25-16-8-6-15(22)7-9-16)11-14(13)12-18(19(23)26)24-20(27)30-21(2,3)4/h5-11,18,25H,12H2,1-4H3,(H2,23,26)(H,24,27)/t18-/m0/s1
InChIKeyWUSZRPKDNYYJMB-SFHVURJKSA-N
MW467.98 g/mol
LogP3.37
Rot. Bonds7

About tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 177279810) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate
PubChem CID177279810
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC Nametert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C[C@H](NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C21H26ClN3O5S/c1-13-5-10-17(31(28,29)25-16-8-6-15(22)7-9-16)11-14(13)12-18(19(23)26)24-20(27)30-21(2,3)4/h5-11,18,25H,12H2,1-4H3,(H2,23,26)(H,24,27)/t18-/m0/s1
InChIKeyWUSZRPKDNYYJMB-SFHVURJKSA-N
XLogP3.37
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 177279838
tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279806
tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279834
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
(2S)-2-amino-3-[2-methyl-5-(phenylsulfamoyl)phenyl]propanoic acid;hydrochloride
CID 177279796
5-[(4-chlorophenyl)sulfamoyl]-2-methylbenzoate
CID 5017065
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate (CID 177279810) is tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate is Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C[C@H](NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is WUSZRPKDNYYJMB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c1-13-5-10-17(31(28,29)25-16-8-6-15(22)7-9-16)11-14(13)12-18(19(23)26)24-20(27)30-21(2,3)4/h5-11,18,25H,12H2,1-4H3,(H2,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 467.98 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-3-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 177279810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).