2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid

C6H15NO7S2 — CID 88932687

IUPAC2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCC(O)CS(=O)(=O)O
InChIInChI=1S/C6H15NO7S2/c8-6(5-16(12,13)14)4-7-2-1-3-15(9,10)11/h6-8H,1-5H2,(H,9,10,11)(H,12,13,14)
InChIKeyMLDDWLXQEWWYJC-UHFFFAOYSA-N
MW277.32 g/mol
LogP-1.90
Rot. Bonds8

About 2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid

2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid (PubChem CID 88932687) has the molecular formula C6H15NO7S2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
PubChem CID88932687
Molecular FormulaC6H15NO7S2
Molecular Weight277.32 g/mol
Exact Mass277.03
IUPAC Name2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCC(O)CS(=O)(=O)O
InChIInChI=1S/C6H15NO7S2/c8-6(5-16(12,13)14)4-7-2-1-3-15(9,10)11/h6-8H,1-5H2,(H,9,10,11)(H,12,13,14)
InChIKeyMLDDWLXQEWWYJC-UHFFFAOYSA-N
XLogP-1.90
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropylamino)ethanesulfonic acid
CID 20545750
3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 161312373
3-(butylamino)-2-methylpropane-1-sulfonic acid
CID 146216449
3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid
CID 20545749
3-(6-chlorohexylamino)propane-1-sulfonic acid
CID 150387365
3-(17-aminoheptadecylamino)propane-1-sulfonic acid
CID 88797991
CID 88853027
CID 88853027
1-(3-ethylsulfonylpropylamino)-3-methoxypropan-2-ol
CID 65093219
(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 7004980
3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid
CID 166824674
3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid
CID 87816922

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid (CID 88932687) is 2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNCC(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid?
The InChIKey is MLDDWLXQEWWYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO7S2/c8-6(5-16(12,13)14)4-7-2-1-3-15(9,10)11/h6-8H,1-5H2,(H,9,10,11)(H,12,13,14).
What are the key properties of 2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid?
2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid has a molecular weight of 277.32 g/mol, XLogP of -1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid is sourced from PubChem (CID 88932687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).