tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate

C32H39NO4S — CID 86592657

IUPACtert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(Sc2ccc(CCN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H39NO4S/c1-31(2,3)36-29(34)22-25-14-18-28(19-15-25)38-27-16-12-24(13-17-27)20-21-33(30(35)37-32(4,5)6)23-26-10-8-7-9-11-26/h7-19H,20-23H2,1-6H3
InChIKeyICXUPMPHUSDWAT-UHFFFAOYSA-N
MW533.73 g/mol
LogP7.70
Rot. Bonds9

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

tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate (PubChem CID 86592657) has the molecular formula C32H39NO4S and a molecular weight of 533.73 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
PubChem CID86592657
Molecular FormulaC32H39NO4S
Molecular Weight533.73 g/mol
Exact Mass533.26
IUPAC Nametert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(Sc2ccc(CCN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H39NO4S/c1-31(2,3)36-29(34)22-25-14-18-28(19-15-25)38-27-16-12-24(13-17-27)20-21-33(30(35)37-32(4,5)6)23-26-10-8-7-9-11-26/h7-19H,20-23H2,1-6H3
InChIKeyICXUPMPHUSDWAT-UHFFFAOYSA-N
XLogP7.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-benzyl-N-[2-[4-(3-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 91503226
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 141102959
tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172946115
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid
CID 67165981
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate (CID 86592657) is tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(Sc2ccc(CCN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate?
The InChIKey is ICXUPMPHUSDWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4S/c1-31(2,3)36-29(34)22-25-14-18-28(19-15-25)38-27-16-12-24(13-17-27)20-21-33(30(35)37-32(4,5)6)23-26-10-8-7-9-11-26/h7-19H,20-23H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate?
tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate has a molecular weight of 533.73 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 86592657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).