(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid

C7H17NO5S — CID 7004980

IUPAC(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C)(CO)NC[C@H](O)CS(=O)(=O)O
InChIInChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)/t6-/m0/s1
InChIKeyACERFIHBIWMFOR-LURJTMIESA-N
MW227.28 g/mol
LogP-1.40
Rot. Bonds6

About (2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid

(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid (PubChem CID 7004980) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
PubChem CID7004980
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C)(CO)NC[C@H](O)CS(=O)(=O)O
InChIInChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)/t6-/m0/s1
InChIKeyACERFIHBIWMFOR-LURJTMIESA-N
XLogP-1.40
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 87853607
sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride
CID 173040678
2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid
CID 167409483
2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
CID 118459124
2-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-hydroxypropyl]amino]-2-methylpropane-1,3-diol;2-[[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]amino]-2-methylpropan-1-ol
CID 158285222
2-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]-2-methylpropan-1-ol
CID 60909433
2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]-2-methylpropan-1-ol
CID 60909717
2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
CID 88932687
2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid
CID 174988177
2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
CID 88585219
2-amino-2-methylpropan-1-ol;2-hydroxypropane-1-sulfonic acid
CID 87716650
(1-hydroxy-2-methylpropan-2-yl)sulfamic acid
CID 174221207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid (CID 7004980) is (2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid is CC(C)(CO)NC[C@H](O)CS(=O)(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid?
The InChIKey is ACERFIHBIWMFOR-LURJTMIESA-N. The full InChI is InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid?
(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid has a molecular weight of 227.28 g/mol, XLogP of -1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 7004980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).