tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate

C22H30N2O5S — CID 70037790

IUPACtert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate
SMILESCOc1ccc([C@@H](N(CCCc2ccccc2)C(=O)OC(C)(C)C)S(N)(=O)=O)cc1
InChIInChI=1S/C22H30N2O5S/c1-22(2,3)29-21(25)24(16-8-11-17-9-6-5-7-10-17)20(30(23,26)27)18-12-14-19(28-4)15-13-18/h5-7,9-10,12-15,20H,8,11,16H2,1-4H3,(H2,23,26,27)/t20-/m0/s1
InChIKeyMBODPBXUKYGRCY-FQEVSTJZSA-N
MW434.56 g/mol
LogP3.85
Rot. Bonds8

About tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate

tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate (PubChem CID 70037790) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate
PubChem CID70037790
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Nametert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate
SMILESCOc1ccc([C@@H](N(CCCc2ccccc2)C(=O)OC(C)(C)C)S(N)(=O)=O)cc1
InChIInChI=1S/C22H30N2O5S/c1-22(2,3)29-21(25)24(16-8-11-17-9-6-5-7-10-17)20(30(23,26)27)18-12-14-19(28-4)15-13-18/h5-7,9-10,12-15,20H,8,11,16H2,1-4H3,(H2,23,26,27)/t20-/m0/s1
InChIKeyMBODPBXUKYGRCY-FQEVSTJZSA-N
XLogP3.85
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
CID 136864069
tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
CID 22475482
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 70437580
(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 118973547
tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate
CID 110936781
methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
tert-butyl N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 10742955
methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 124709593
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
tert-butyl N-(1-amino-6-phenylhexan-3-yl)-N-methylcarbamate
CID 123267739
3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid
CID 18790103
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid
CID 118973535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate (CID 70037790) is tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate is COc1ccc([C@@H](N(CCCc2ccccc2)C(=O)OC(C)(C)C)S(N)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate?
The InChIKey is MBODPBXUKYGRCY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-22(2,3)29-21(25)24(16-8-11-17-9-6-5-7-10-17)20(30(23,26)27)18-12-14-19(28-4)15-13-18/h5-7,9-10,12-15,20H,8,11,16H2,1-4H3,(H2,23,26,27)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate?
tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate has a molecular weight of 434.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 70037790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).