tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C24H39N3O5S — CID 18056905

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O5S/c1-7-8-12-25-21(29)20(18-11-9-10-16(2)17(18)3)27(13-14-28)22(30)19(15-33)26-23(31)32-24(4,5)6/h9-11,19-20,28,33H,7-8,12-15H2,1-6H3,(H,25,29)(H,26,31)
InChIKeyOVUJHWHCFGKTDH-UHFFFAOYSA-N
MW481.66 g/mol
LogP2.90
Rot. Bonds11

About tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056905) has the molecular formula C24H39N3O5S and a molecular weight of 481.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056905
Molecular FormulaC24H39N3O5S
Molecular Weight481.66 g/mol
Exact Mass481.26
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O5S/c1-7-8-12-25-21(29)20(18-11-9-10-16(2)17(18)3)27(13-14-28)22(30)19(15-33)26-23(31)32-24(4,5)6/h9-11,19-20,28,33H,7-8,12-15H2,1-6H3,(H,25,29)(H,26,31)
InChIKeyOVUJHWHCFGKTDH-UHFFFAOYSA-N
XLogP2.90
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060610
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057192
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060612
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011305
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036385
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068305
tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056890
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037527
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047215
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056755
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059754
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030115

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056905) is tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is OVUJHWHCFGKTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5S/c1-7-8-12-25-21(29)20(18-11-9-10-16(2)17(18)3)27(13-14-28)22(30)19(15-33)26-23(31)32-24(4,5)6/h9-11,19-20,28,33H,7-8,12-15H2,1-6H3,(H,25,29)(H,26,31).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 481.66 g/mol, XLogP of 2.90, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).