tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate

C10H22N2O4S — CID 90354362

IUPACtert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCS(O)(O)C[C@H]1N
InChIInChI=1S/C10H22N2O4S/c1-10(2,3)16-9(13)12-8-4-5-17(14,15)6-7(8)11/h7-8,14-15H,4-6,11H2,1-3H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyCTLRIPJBIULKHD-SFYZADRCSA-N
MW266.36 g/mol
LogP1.36
Rot. Bonds1

About tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate (PubChem CID 90354362) has the molecular formula C10H22N2O4S and a molecular weight of 266.36 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate
PubChem CID90354362
Molecular FormulaC10H22N2O4S
Molecular Weight266.36 g/mol
Exact Mass266.13
IUPAC Nametert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCS(O)(O)C[C@H]1N
InChIInChI=1S/C10H22N2O4S/c1-10(2,3)16-9(13)12-8-4-5-17(14,15)6-7(8)11/h7-8,14-15H,4-6,11H2,1-3H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyCTLRIPJBIULKHD-SFYZADRCSA-N
XLogP1.36
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R,4R)-3-amino-1,1-dioxothian-4-yl]carbamate
CID 90939247
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate
CID 178017060
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 139434729
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate
CID 86650624
tert-butyl N-(4-aminopiperidin-3-yl)carbamate;hydrochloride
CID 155892811
tert-butyl N-[(1R,2R,3S)-2-amino-3-hydroxycyclohexyl]carbamate
CID 70952812
(3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 91362762

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate (CID 90354362) is tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCS(O)(O)C[C@H]1N.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate?
The InChIKey is CTLRIPJBIULKHD-SFYZADRCSA-N. The full InChI is InChI=1S/C10H22N2O4S/c1-10(2,3)16-9(13)12-8-4-5-17(14,15)6-7(8)11/h7-8,14-15H,4-6,11H2,1-3H3,(H,12,13)/t7-,8+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate has a molecular weight of 266.36 g/mol, XLogP of 1.36, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-amino-1,1-dihydroxythian-4-yl]carbamate is sourced from PubChem (CID 90354362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).