diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate

C9H20BNO2S2 — CID 99773101

IUPACdiethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate
SMILESCCB(CC)OC(=O)[C@@H](N)CSCSC
InChIInChI=1S/C9H20BNO2S2/c1-4-10(5-2)13-9(12)8(11)6-15-7-14-3/h8H,4-7,11H2,1-3H3/t8-/m0/s1
InChIKeyKHTYDIWVWNKLKJ-QMMMGPOBSA-N
MW249.21 g/mol
LogP1.94
Rot. Bonds8

About diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate

diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate (PubChem CID 99773101) has the molecular formula C9H20BNO2S2 and a molecular weight of 249.21 g/mol. Its IUPAC name is diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate.

Molecular Properties

Compound Namediethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate
PubChem CID99773101
Molecular FormulaC9H20BNO2S2
Molecular Weight249.21 g/mol
Exact Mass249.10
IUPAC Namediethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate
SMILESCCB(CC)OC(=O)[C@@H](N)CSCSC
InChIInChI=1S/C9H20BNO2S2/c1-4-10(5-2)13-9(12)8(11)6-15-7-14-3/h8H,4-7,11H2,1-3H3/t8-/m0/s1
InChIKeyKHTYDIWVWNKLKJ-QMMMGPOBSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate?
The IUPAC name of diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate (CID 99773101) is diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate.
What is the SMILES notation for diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate?
The canonical SMILES for diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate is CCB(CC)OC(=O)[C@@H](N)CSCSC.
What is the InChIKey of diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate?
The InChIKey is KHTYDIWVWNKLKJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20BNO2S2/c1-4-10(5-2)13-9(12)8(11)6-15-7-14-3/h8H,4-7,11H2,1-3H3/t8-/m0/s1.
What are the key properties of diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate?
diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate has a molecular weight of 249.21 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate is sourced from PubChem (CID 99773101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).