butan-2-yl 2-aminoacetate;sulfuric acid

C6H15NO6S — CID 175046823

IUPACbutan-2-yl 2-aminoacetate;sulfuric acid
SMILESCCC(C)OC(=O)CN.O=S(=O)(O)O
InChIInChI=1S/C6H13NO2.H2O4S/c1-3-5(2)9-6(8)4-7;1-5(2,3)4/h5H,3-4,7H2,1-2H3;(H2,1,2,3,4)
InChIKeyHDGOJDBFIBHWCA-UHFFFAOYSA-N
MW229.25 g/mol
LogP-0.37
Rot. Bonds3

About butan-2-yl 2-aminoacetate;sulfuric acid

butan-2-yl 2-aminoacetate;sulfuric acid (PubChem CID 175046823) has the molecular formula C6H15NO6S and a molecular weight of 229.25 g/mol. Its IUPAC name is butan-2-yl 2-aminoacetate;sulfuric acid.

Molecular Properties

Compound Namebutan-2-yl 2-aminoacetate;sulfuric acid
PubChem CID175046823
Molecular FormulaC6H15NO6S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Namebutan-2-yl 2-aminoacetate;sulfuric acid
SMILESCCC(C)OC(=O)CN.O=S(=O)(O)O
InChIInChI=1S/C6H13NO2.H2O4S/c1-3-5(2)9-6(8)4-7;1-5(2,3)4/h5H,3-4,7H2,1-2H3;(H2,1,2,3,4)
InChIKeyHDGOJDBFIBHWCA-UHFFFAOYSA-N
XLogP-0.37
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 7-aminoheptanoate
CID 60902438
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
dibutan-2-yl octanedioate
CID 593779
butan-2-yl propanoate;sulfur dioxide
CID 159892772
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
butan-2-yl 3-oxopropanoate
CID 91092014
butan-2-yl 2-(dimethylamino)acetate
CID 134215874
1-trimethoxysilylpropan-2-yl 2-aminoacetate
CID 87438269

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-aminoacetate;sulfuric acid?
The IUPAC name of butan-2-yl 2-aminoacetate;sulfuric acid (CID 175046823) is butan-2-yl 2-aminoacetate;sulfuric acid.
What is the SMILES notation for butan-2-yl 2-aminoacetate;sulfuric acid?
The canonical SMILES for butan-2-yl 2-aminoacetate;sulfuric acid is CCC(C)OC(=O)CN.O=S(=O)(O)O.
What is the InChIKey of butan-2-yl 2-aminoacetate;sulfuric acid?
The InChIKey is HDGOJDBFIBHWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.H2O4S/c1-3-5(2)9-6(8)4-7;1-5(2,3)4/h5H,3-4,7H2,1-2H3;(H2,1,2,3,4).
What are the key properties of butan-2-yl 2-aminoacetate;sulfuric acid?
butan-2-yl 2-aminoacetate;sulfuric acid has a molecular weight of 229.25 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-aminoacetate;sulfuric acid is sourced from PubChem (CID 175046823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).