tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate

C21H25N3O4S — CID 46636864

IUPACtert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccccc2SCC(N)=O)cc1
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)28-20(27)23-12-14-8-10-15(11-9-14)19(26)24-16-6-4-5-7-17(16)29-13-18(22)25/h4-11H,12-13H2,1-3H3,(H2,22,25)(H,23,27)(H,24,26)
InChIKeyVGOGKKWNZCBGMO-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.54
Rot. Bonds7

About tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 46636864) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID46636864
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nametert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccccc2SCC(N)=O)cc1
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)28-20(27)23-12-14-8-10-15(11-9-14)19(26)24-16-6-4-5-7-17(16)29-13-18(22)25/h4-11H,12-13H2,1-3H3,(H2,22,25)(H,23,27)(H,24,26)
InChIKeyVGOGKKWNZCBGMO-UHFFFAOYSA-N
XLogP3.54
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
CID 176715043
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[4-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
CID 25150915
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733
4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid
CID 163196860
tert-butyl N-[[4-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 26704671
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,4-difluorobenzamide
CID 78810118
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9072686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate (CID 46636864) is tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccccc2SCC(N)=O)cc1.
What is the InChIKey of tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is VGOGKKWNZCBGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-21(2,3)28-20(27)23-12-14-8-10-15(11-9-14)19(26)24-16-6-4-5-7-17(16)29-13-18(22)25/h4-11H,12-13H2,1-3H3,(H2,22,25)(H,23,27)(H,24,26).
What are the key properties of tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 415.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 46636864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).