methyl 3-amino-4-hydroxybutane-1-sulfonate

C5H13NO4S — CID 174482029

IUPACmethyl 3-amino-4-hydroxybutane-1-sulfonate
SMILESCOS(=O)(=O)CCC(N)CO
InChIInChI=1S/C5H13NO4S/c1-10-11(8,9)3-2-5(6)4-7/h5,7H,2-4,6H2,1H3
InChIKeyQFALTQONSACGPC-UHFFFAOYSA-N
MW183.23 g/mol
LogP-1.33
Rot. Bonds5

About methyl 3-amino-4-hydroxybutane-1-sulfonate

methyl 3-amino-4-hydroxybutane-1-sulfonate (PubChem CID 174482029) has the molecular formula C5H13NO4S and a molecular weight of 183.23 g/mol. Its IUPAC name is methyl 3-amino-4-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-amino-4-hydroxybutane-1-sulfonate
PubChem CID174482029
Molecular FormulaC5H13NO4S
Molecular Weight183.23 g/mol
Exact Mass183.06
IUPAC Namemethyl 3-amino-4-hydroxybutane-1-sulfonate
SMILESCOS(=O)(=O)CCC(N)CO
InChIInChI=1S/C5H13NO4S/c1-10-11(8,9)3-2-5(6)4-7/h5,7H,2-4,6H2,1H3
InChIKeyQFALTQONSACGPC-UHFFFAOYSA-N
XLogP-1.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl but-3-yne-1-sulfonate
CID 174694777
(2S)-2-amino-5-methoxyhexan-1-ol
CID 58308158
(2S)-2-amino-4-fluorobutan-1-ol
CID 96551535
2-amino-4-[2-(2-methoxyethoxy)ethoxy]butan-1-ol
CID 104567674
(2S)-2-aminobutane-1,4-diol;hydrochloride
CID 91654406
(2S)-2-amino-4-ethoxybutan-1-ol
CID 55285759
methyl 3-methoxysulfonylpropanoate
CID 11019488
(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
CID 24851355
azane;methyl 4-hydroxybutane-2-sulfonate
CID 174689205
2-aminononadecan-1-ol
CID 87201322
(2S)-2-aminoundecan-1-ol
CID 98129192
4-amino-5-hydroxypentanoic acid
CID 162240530

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-hydroxybutane-1-sulfonate?
The IUPAC name of methyl 3-amino-4-hydroxybutane-1-sulfonate (CID 174482029) is methyl 3-amino-4-hydroxybutane-1-sulfonate.
What is the SMILES notation for methyl 3-amino-4-hydroxybutane-1-sulfonate?
The canonical SMILES for methyl 3-amino-4-hydroxybutane-1-sulfonate is COS(=O)(=O)CCC(N)CO.
What is the InChIKey of methyl 3-amino-4-hydroxybutane-1-sulfonate?
The InChIKey is QFALTQONSACGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO4S/c1-10-11(8,9)3-2-5(6)4-7/h5,7H,2-4,6H2,1H3.
What are the key properties of methyl 3-amino-4-hydroxybutane-1-sulfonate?
methyl 3-amino-4-hydroxybutane-1-sulfonate has a molecular weight of 183.23 g/mol, XLogP of -1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-hydroxybutane-1-sulfonate is sourced from PubChem (CID 174482029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).