3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid

C7H17NO5S — CID 54026549

IUPAC3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid
SMILESCC(O)C(CO)NCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO5S/c1-6(10)7(5-9)8-3-2-4-14(11,12)13/h6-10H,2-5H2,1H3,(H,11,12,13)
InChIKeyLCOVEGBBEDFQDQ-UHFFFAOYSA-N
MW227.28 g/mol
LogP-1.40
Rot. Bonds7

About 3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid

3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid (PubChem CID 54026549) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid
PubChem CID54026549
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid
SMILESCC(O)C(CO)NCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO5S/c1-6(10)7(5-9)8-3-2-4-14(11,12)13/h6-10H,2-5H2,1H3,(H,11,12,13)
InChIKeyLCOVEGBBEDFQDQ-UHFFFAOYSA-N
XLogP-1.40
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid
CID 58052830
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid
CID 142978487
2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid
CID 54222396
(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 58931838
2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid
CID 161130574
methyl 3-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]propanoate
CID 90207580
(2R,3R)-2-[3-(3-methylcyclobutyl)propylamino]butane-1,3-diol
CID 167310668
3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
CID 58931864
2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid
CID 88640887
(2S)-3-methyl-2-(octylamino)butan-1-ol
CID 79248963

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid (CID 54026549) is 3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid is CC(O)C(CO)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid?
The InChIKey is LCOVEGBBEDFQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5S/c1-6(10)7(5-9)8-3-2-4-14(11,12)13/h6-10H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid?
3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid has a molecular weight of 227.28 g/mol, XLogP of -1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 54026549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).