tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate

C16H26N2O3S — CID 83935952

IUPACtert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate
SMILESCSc1ccc(C(O)C(CCN)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H26N2O3S/c1-16(2,3)21-15(20)18-13(9-10-17)14(19)11-5-7-12(22-4)8-6-11/h5-8,13-14,19H,9-10,17H2,1-4H3,(H,18,20)
InChIKeyMLPJWXVTHZQXDS-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.68
Rot. Bonds6

About tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate

tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate (PubChem CID 83935952) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate
PubChem CID83935952
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Nametert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate
SMILESCSc1ccc(C(O)C(CCN)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H26N2O3S/c1-16(2,3)21-15(20)18-13(9-10-17)14(19)11-5-7-12(22-4)8-6-11/h5-8,13-14,19H,9-10,17H2,1-4H3,(H,18,20)
InChIKeyMLPJWXVTHZQXDS-UHFFFAOYSA-N
XLogP2.68
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-amino-1-(4-aminophenyl)-1-hydroxybutan-2-yl]carbamate
CID 83928424
tert-butyl N-(4-amino-1-hydroxy-1-thiophen-3-ylbutan-2-yl)carbamate
CID 83927675
tert-butyl N-[4-amino-1-hydroxy-1-(3-hydroxyphenyl)butan-2-yl]carbamate
CID 83930270
tert-butyl N-[4-amino-1-hydroxy-1-(2,4,6-trimethylphenyl)butan-2-yl]carbamate
CID 83928221
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
CID 10924124
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate
CID 71572812
tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
CID 67674138
4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 73011253
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate
CID 163243478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate (CID 83935952) is tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate is CSc1ccc(C(O)C(CCN)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate?
The InChIKey is MLPJWXVTHZQXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-16(2,3)21-15(20)18-13(9-10-17)14(19)11-5-7-12(22-4)8-6-11/h5-8,13-14,19H,9-10,17H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate?
tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate has a molecular weight of 326.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 83935952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).