(2-amino-4-methylpentyl) hydrogen sulfate

C6H15NO4S — CID 73425010

IUPAC(2-amino-4-methylpentyl) hydrogen sulfate
SMILESCC(C)CC(N)COS(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-5(2)3-6(7)4-11-12(8,9)10/h5-6H,3-4,7H2,1-2H3,(H,8,9,10)
InChIKeySECVILHEEYUOIE-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.18
Rot. Bonds5

About (2-amino-4-methylpentyl) hydrogen sulfate

(2-amino-4-methylpentyl) hydrogen sulfate (PubChem CID 73425010) has the molecular formula C6H15NO4S and a molecular weight of 197.26 g/mol. Its IUPAC name is (2-amino-4-methylpentyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-amino-4-methylpentyl) hydrogen sulfate
PubChem CID73425010
Molecular FormulaC6H15NO4S
Molecular Weight197.26 g/mol
Exact Mass197.07
IUPAC Name(2-amino-4-methylpentyl) hydrogen sulfate
SMILESCC(C)CC(N)COS(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-5(2)3-6(7)4-11-12(8,9)10/h5-6H,3-4,7H2,1-2H3,(H,8,9,10)
InChIKeySECVILHEEYUOIE-UHFFFAOYSA-N
XLogP0.18
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
CID 155613480
(3S)-3-amino-5-methylhexane-1-sulfonic acid
CID 58052699
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224
2-methylpropyl hydrogen sulfate;prop-2-enamide
CID 175239758
(2S)-4-methyl-1-propan-2-yloxypentan-2-amine
CID 28802452
(2-chloro-2-hydroxyethyl) hydrogen sulfate
CID 174412546
(2-amino-4-methylpentoxy)urea
CID 118519628
1,3-disulfooxybutan-2-yl hydrogen sulfate
CID 118687694
2-(ethylamino)propyl hydrogen sulfate
CID 123389087
ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate
CID 173150876
4-methylpentane-2-sulfonamide
CID 54354651
(2S)-4-methyl-1-(2-methylprop-2-enoxy)pentan-2-amine
CID 58738316

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylpentyl) hydrogen sulfate?
The IUPAC name of (2-amino-4-methylpentyl) hydrogen sulfate (CID 73425010) is (2-amino-4-methylpentyl) hydrogen sulfate.
What is the SMILES notation for (2-amino-4-methylpentyl) hydrogen sulfate?
The canonical SMILES for (2-amino-4-methylpentyl) hydrogen sulfate is CC(C)CC(N)COS(=O)(=O)O.
What is the InChIKey of (2-amino-4-methylpentyl) hydrogen sulfate?
The InChIKey is SECVILHEEYUOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S/c1-5(2)3-6(7)4-11-12(8,9)10/h5-6H,3-4,7H2,1-2H3,(H,8,9,10).
What are the key properties of (2-amino-4-methylpentyl) hydrogen sulfate?
(2-amino-4-methylpentyl) hydrogen sulfate has a molecular weight of 197.26 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylpentyl) hydrogen sulfate is sourced from PubChem (CID 73425010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).