2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride

C9H23BClN3O6S — CID 140831216

IUPAC2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride
SMILESCN(C)S(=O)(=O)NCC(N)(CCCCB(O)O)C(=O)O.Cl
InChIInChI=1S/C9H22BN3O6S.ClH/c1-13(2)20(18,19)12-7-9(11,8(14)15)5-3-4-6-10(16)17;/h12,16-17H,3-7,11H2,1-2H3,(H,14,15);1H
InChIKeyLUASEAHRCZEDGB-UHFFFAOYSA-N
MW347.63 g/mol
LogP-1.77
Rot. Bonds10

About 2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride

2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride (PubChem CID 140831216) has the molecular formula C9H23BClN3O6S and a molecular weight of 347.63 g/mol. Its IUPAC name is 2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride
PubChem CID140831216
Molecular FormulaC9H23BClN3O6S
Molecular Weight347.63 g/mol
Exact Mass347.11
IUPAC Name2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride
SMILESCN(C)S(=O)(=O)NCC(N)(CCCCB(O)O)C(=O)O.Cl
InChIInChI=1S/C9H22BN3O6S.ClH/c1-13(2)20(18,19)12-7-9(11,8(14)15)5-3-4-6-10(16)17;/h12,16-17H,3-7,11H2,1-2H3,(H,14,15);1H
InChIKeyLUASEAHRCZEDGB-UHFFFAOYSA-N
XLogP-1.77
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 5-1.77
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride?
The IUPAC name of 2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride (CID 140831216) is 2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride is CN(C)S(=O)(=O)NCC(N)(CCCCB(O)O)C(=O)O.Cl.
What is the InChIKey of 2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride?
The InChIKey is LUASEAHRCZEDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22BN3O6S.ClH/c1-13(2)20(18,19)12-7-9(11,8(14)15)5-3-4-6-10(16)17;/h12,16-17H,3-7,11H2,1-2H3,(H,14,15);1H.
What are the key properties of 2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride?
2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride has a molecular weight of 347.63 g/mol, XLogP of -1.77, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride is sourced from PubChem (CID 140831216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).