2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid

C12H25BN2O4S — CID 66832761

IUPAC2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid
SMILESNC(CCCCB(O)O)(CCN1CCSCC1)C(=O)O
InChIInChI=1S/C12H25BN2O4S/c14-12(11(16)17,3-1-2-5-13(18)19)4-6-15-7-9-20-10-8-15/h18-19H,1-10,14H2,(H,16,17)
InChIKeyRYZGCZUZBRSTTJ-UHFFFAOYSA-N
MW304.22 g/mol
LogP-0.15
Rot. Bonds9

About 2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid

2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid (PubChem CID 66832761) has the molecular formula C12H25BN2O4S and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid
PubChem CID66832761
Molecular FormulaC12H25BN2O4S
Molecular Weight304.22 g/mol
Exact Mass304.16
IUPAC Name2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid
SMILESNC(CCCCB(O)O)(CCN1CCSCC1)C(=O)O
InChIInChI=1S/C12H25BN2O4S/c14-12(11(16)17,3-1-2-5-13(18)19)4-6-15-7-9-20-10-8-15/h18-19H,1-10,14H2,(H,16,17)
InChIKeyRYZGCZUZBRSTTJ-UHFFFAOYSA-N
XLogP-0.15
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride
CID 66833071
2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride
CID 66832768
2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid
CID 57415483
(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride
CID 66832804
1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride
CID 67453657
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
CID 174692427
2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride
CID 66832860
(2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 54588655
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 66833203
CID 88582821
CID 88582821

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid (CID 66832761) is 2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid is NC(CCCCB(O)O)(CCN1CCSCC1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid?
The InChIKey is RYZGCZUZBRSTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BN2O4S/c14-12(11(16)17,3-1-2-5-13(18)19)4-6-15-7-9-20-10-8-15/h18-19H,1-10,14H2,(H,16,17).
What are the key properties of 2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid?
2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid has a molecular weight of 304.22 g/mol, XLogP of -0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid is sourced from PubChem (CID 66832761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).