diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate

C15H16BNO4S — CID 159429647

IUPACdiphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate
SMILESN[C@@H](CS)C(=O)OB(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H16BNO4S/c17-14(11-22)15(18)21-16(19-12-7-3-1-4-8-12)20-13-9-5-2-6-10-13/h1-10,14,22H,11,17H2/t14-/m0/s1
InChIKeyLQVACLUNCDDTEO-AWEZNQCLSA-N
MW317.18 g/mol
LogP1.93
Rot. Bonds7

About diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate

diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate (PubChem CID 159429647) has the molecular formula C15H16BNO4S and a molecular weight of 317.18 g/mol. Its IUPAC name is diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Namediphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate
PubChem CID159429647
Molecular FormulaC15H16BNO4S
Molecular Weight317.18 g/mol
Exact Mass317.09
IUPAC Namediphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate
SMILESN[C@@H](CS)C(=O)OB(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H16BNO4S/c17-14(11-22)15(18)21-16(19-12-7-3-1-4-8-12)20-13-9-5-2-6-10-13/h1-10,14,22H,11,17H2/t14-/m0/s1
InChIKeyLQVACLUNCDDTEO-AWEZNQCLSA-N
XLogP1.93
TPSA70.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-amino-3-sulfanylpropanoate
CID 19387766
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
CID 69028667
CID 69028667
CID 174045937
CID 174045937
dimethyl carbonate;methanol;methyl phenyl carbonate;phenol
CID 158199044
(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
CID 107774129
(2R)-2-amino-4-phenyl-1-sulfanylpentan-3-one
CID 172995956
methyl (4-phenoxyphenyl) carbonate
CID 19704468
2,3-diamino-N-(2-phenoxyethyl)propanamide
CID 59654100
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911
2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one
CID 88675596

Frequently Asked Questions

What is the IUPAC name of diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate (CID 159429647) is diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate is N[C@@H](CS)C(=O)OB(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is LQVACLUNCDDTEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16BNO4S/c17-14(11-22)15(18)21-16(19-12-7-3-1-4-8-12)20-13-9-5-2-6-10-13/h1-10,14,22H,11,17H2/t14-/m0/s1.
What are the key properties of diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate?
diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 317.18 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 159429647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).