ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate

C30H35NO7S — CID 90992233

IUPACethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
SMILESCCOC(=O)COc1ccccc1S(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H35NO7S/c1-5-36-28(32)22-37-26-13-9-10-14-27(26)39(34,35)25-17-15-23(16-18-25)19-20-31(29(33)38-30(2,3)4)21-24-11-7-6-8-12-24/h6-18H,5,19-22H2,1-4H3
InChIKeyRNCLVAKQADZACL-UHFFFAOYSA-N
MW553.68 g/mol
LogP5.44
Rot. Bonds11

About ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate

ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate (PubChem CID 90992233) has the molecular formula C30H35NO7S and a molecular weight of 553.68 g/mol. Its IUPAC name is ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
PubChem CID90992233
Molecular FormulaC30H35NO7S
Molecular Weight553.68 g/mol
Exact Mass553.21
IUPAC Nameethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
SMILESCCOC(=O)COc1ccccc1S(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H35NO7S/c1-5-36-28(32)22-37-26-13-9-10-14-27(26)39(34,35)25-17-15-23(16-18-25)19-20-31(29(33)38-30(2,3)4)21-24-11-7-6-8-12-24/h6-18H,5,19-22H2,1-4H3
InChIKeyRNCLVAKQADZACL-UHFFFAOYSA-N
XLogP5.44
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
CID 86592657
6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 141102959
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 91503226
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 91231890
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate (CID 90992233) is ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate is CCOC(=O)COc1ccccc1S(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?
The InChIKey is RNCLVAKQADZACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7S/c1-5-36-28(32)22-37-26-13-9-10-14-27(26)39(34,35)25-17-15-23(16-18-25)19-20-31(29(33)38-30(2,3)4)21-24-11-7-6-8-12-24/h6-18H,5,19-22H2,1-4H3.
What are the key properties of ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate?
ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate has a molecular weight of 553.68 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate is sourced from PubChem (CID 90992233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).