tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C22H42BNO6S2 — CID 163843596

IUPACtert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESC=C(S)O[C@@H](CCC(N[S@@](=O)C(C)(C)C)B1OC(C)(C)C(C)(C)O1)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H42BNO6S2/c1-15(31)27-16(14-18(25)28-19(2,3)4)12-13-17(24-32(26)20(5,6)7)23-29-21(8,9)22(10,11)30-23/h16-17,24,31H,1,12-14H2,2-11H3/t16-,17?,32-/m0/s1
InChIKeyOOEFBLMQSPUFTE-XRILPDHYSA-N
MW491.53 g/mol
LogP4.34
Rot. Bonds10

About tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 163843596) has the molecular formula C22H42BNO6S2 and a molecular weight of 491.53 g/mol. Its IUPAC name is tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID163843596
Molecular FormulaC22H42BNO6S2
Molecular Weight491.53 g/mol
Exact Mass491.25
IUPAC Nametert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESC=C(S)O[C@@H](CCC(N[S@@](=O)C(C)(C)C)B1OC(C)(C)C(C)(C)O1)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H42BNO6S2/c1-15(31)27-16(14-18(25)28-19(2,3)4)12-13-17(24-32(26)20(5,6)7)23-29-21(8,9)22(10,11)30-23/h16-17,24,31H,1,12-14H2,2-11H3/t16-,17?,32-/m0/s1
InChIKeyOOEFBLMQSPUFTE-XRILPDHYSA-N
XLogP4.34
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 12680495
tert-butyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanoate
CID 11680774
tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 102193134
tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 101449146
tert-butyl N-[(1R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 167729474
2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide
CID 102405355
tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 155589049
tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate
CID 174043370
tert-butyl 3-propanoyloxypentanoate
CID 19889267
tert-butyl 3-methoxycarbonyloxypent-4-enoate
CID 10944257
tert-butyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
CID 135734316
tert-butyl (5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
CID 10875059

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 163843596) is tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is C=C(S)O[C@@H](CCC(N[S@@](=O)C(C)(C)C)B1OC(C)(C)C(C)(C)O1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is OOEFBLMQSPUFTE-XRILPDHYSA-N. The full InChI is InChI=1S/C22H42BNO6S2/c1-15(31)27-16(14-18(25)28-19(2,3)4)12-13-17(24-32(26)20(5,6)7)23-29-21(8,9)22(10,11)30-23/h16-17,24,31H,1,12-14H2,2-11H3/t16-,17?,32-/m0/s1.
What are the key properties of tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 491.53 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-[[(S)-tert-butylsulfinyl]amino]-3-(1-sulfanylethenoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 163843596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).