tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate

C24H40N2O6S — CID 18731989

IUPACtert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(C)CS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40N2O6S/c1-17(2)14-26(23(29)32-24(4,5)6)15-21(27)20(13-19-11-9-8-10-12-19)25-22(28)18(3)16-33(7,30)31/h8-12,17-18,20-21,27H,13-16H2,1-7H3,(H,25,28)
InChIKeyBAVAIZZJGUEGMV-UHFFFAOYSA-N
MW484.66 g/mol
LogP2.65
Rot. Bonds11

About tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate (PubChem CID 18731989) has the molecular formula C24H40N2O6S and a molecular weight of 484.66 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate
PubChem CID18731989
Molecular FormulaC24H40N2O6S
Molecular Weight484.66 g/mol
Exact Mass484.26
IUPAC Nametert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(C)CS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40N2O6S/c1-17(2)14-26(23(29)32-24(4,5)6)15-21(27)20(13-19-11-9-8-10-12-19)25-22(28)18(3)16-33(7,30)31/h8-12,17-18,20-21,27H,13-16H2,1-7H3,(H,25,28)
InChIKeyBAVAIZZJGUEGMV-UHFFFAOYSA-N
XLogP2.65
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 91474995
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate
CID 67617922
N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57205000
N-[3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methylpropanamide
CID 70870510
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 22142349
N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57078938
tert-butyl N-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 58612412
(2S)-N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 59886309
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methyl-3-methylsulfinylpropanamide
CID 59886305
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate (CID 18731989) is tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(C)CS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate?
The InChIKey is BAVAIZZJGUEGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O6S/c1-17(2)14-26(23(29)32-24(4,5)6)15-21(27)20(13-19-11-9-8-10-12-19)25-22(28)18(3)16-33(7,30)31/h8-12,17-18,20-21,27H,13-16H2,1-7H3,(H,25,28).
What are the key properties of tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate has a molecular weight of 484.66 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 18731989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).