sulfino 2-amino-2-butylhexanoate

C10H21NO4S — CID 59925768

IUPACsulfino 2-amino-2-butylhexanoate
SMILESCCCCC(N)(CCCC)C(=O)OS(=O)O
InChIInChI=1S/C10H21NO4S/c1-3-5-7-10(11,8-6-4-2)9(12)15-16(13)14/h3-8,11H2,1-2H3,(H,13,14)
InChIKeyNVVZFOUSXIRMMZ-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.74
Rot. Bonds8

About sulfino 2-amino-2-butylhexanoate

sulfino 2-amino-2-butylhexanoate (PubChem CID 59925768) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is sulfino 2-amino-2-butylhexanoate.

Molecular Properties

Compound Namesulfino 2-amino-2-butylhexanoate
PubChem CID59925768
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Namesulfino 2-amino-2-butylhexanoate
SMILESCCCCC(N)(CCCC)C(=O)OS(=O)O
InChIInChI=1S/C10H21NO4S/c1-3-5-7-10(11,8-6-4-2)9(12)15-16(13)14/h3-8,11H2,1-2H3,(H,13,14)
InChIKeyNVVZFOUSXIRMMZ-UHFFFAOYSA-N
XLogP1.74
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
3-amino-3-butylheptan-2-one
CID 59925813
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
2-amino-2-octadecylicosanoic acid
CID 18935913
iodomethyl 2-amino-2-methylhexanoate
CID 155453624
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
tert-butyl 2,2-diaminoheptanoate;hydrochloride
CID 87385440
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
ethyl 2,2-dichlorohexanoate
CID 24975968
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
amino 2-amino-5-(diaminomethylideneamino)-2-propylpentanoate
CID 140586428

Frequently Asked Questions

What is the IUPAC name of sulfino 2-amino-2-butylhexanoate?
The IUPAC name of sulfino 2-amino-2-butylhexanoate (CID 59925768) is sulfino 2-amino-2-butylhexanoate.
What is the SMILES notation for sulfino 2-amino-2-butylhexanoate?
The canonical SMILES for sulfino 2-amino-2-butylhexanoate is CCCCC(N)(CCCC)C(=O)OS(=O)O.
What is the InChIKey of sulfino 2-amino-2-butylhexanoate?
The InChIKey is NVVZFOUSXIRMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-3-5-7-10(11,8-6-4-2)9(12)15-16(13)14/h3-8,11H2,1-2H3,(H,13,14).
What are the key properties of sulfino 2-amino-2-butylhexanoate?
sulfino 2-amino-2-butylhexanoate has a molecular weight of 251.35 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfino 2-amino-2-butylhexanoate is sourced from PubChem (CID 59925768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).