tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate

C26H36N2O5S — CID 141232493

IUPACtert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate
SMILESC=C(C)c1cc(CN(CC(O)C(N)Cc2ccccc2)C(=O)OC(C)(C)C)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H36N2O5S/c1-18(2)21-12-20(13-22(15-21)34(6,31)32)16-28(25(30)33-26(3,4)5)17-24(29)23(27)14-19-10-8-7-9-11-19/h7-13,15,23-24,29H,1,14,16-17,27H2,2-6H3
InChIKeyGOVOZGTWVJETGR-UHFFFAOYSA-N
MW488.65 g/mol
LogP3.79
Rot. Bonds9

About tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate

tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate (PubChem CID 141232493) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate
PubChem CID141232493
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Nametert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate
SMILESC=C(C)c1cc(CN(CC(O)C(N)Cc2ccccc2)C(=O)OC(C)(C)C)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H36N2O5S/c1-18(2)21-12-20(13-22(15-21)34(6,31)32)16-28(25(30)33-26(3,4)5)17-24(29)23(27)14-19-10-8-7-9-11-19/h7-13,15,23-24,29H,1,14,16-17,27H2,2-6H3
InChIKeyGOVOZGTWVJETGR-UHFFFAOYSA-N
XLogP3.79
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 68823723
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 68826545
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797
tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate
CID 67617922
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride
CID 87740079
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate (CID 141232493) is tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate is C=C(C)c1cc(CN(CC(O)C(N)Cc2ccccc2)C(=O)OC(C)(C)C)cc(S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate?
The InChIKey is GOVOZGTWVJETGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-18(2)21-12-20(13-22(15-21)34(6,31)32)16-28(25(30)33-26(3,4)5)17-24(29)23(27)14-19-10-8-7-9-11-19/h7-13,15,23-24,29H,1,14,16-17,27H2,2-6H3.
What are the key properties of tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate?
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate has a molecular weight of 488.65 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate is sourced from PubChem (CID 141232493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).