1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid

C7H17NO5S — CID 88732882

IUPAC1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid
SMILESCC(NC(CO)CCCO)S(=O)(=O)O
InChIInChI=1S/C7H17NO5S/c1-6(14(11,12)13)8-7(5-10)3-2-4-9/h6-10H,2-5H2,1H3,(H,11,12,13)
InChIKeyKWNPNQVRRGKPPV-UHFFFAOYSA-N
MW227.28 g/mol
LogP-1.06
Rot. Bonds7

About 1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid

1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid (PubChem CID 88732882) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid
PubChem CID88732882
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid
SMILESCC(NC(CO)CCCO)S(=O)(=O)O
InChIInChI=1S/C7H17NO5S/c1-6(14(11,12)13)8-7(5-10)3-2-4-9/h6-10H,2-5H2,1H3,(H,11,12,13)
InChIKeyKWNPNQVRRGKPPV-UHFFFAOYSA-N
XLogP-1.06
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 ≤ 5-1.06
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-(1-sulfoethylamino)propanoic acid
CID 88774126
4-[[(2R)-1-hydroxybutan-2-yl]amino]pentan-1-ol
CID 103949543
2-(2-hydroxyethylamino)pentane-1,5-diol
CID 87894926
(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol
CID 15449406
1-hydroxy-4-(sulfamoylamino)pentane
CID 112698307
azane;6-methylheptan-1-ol;sulfuric acid
CID 174550383
2-(butan-2-ylamino)undecan-1-ol
CID 114078301
1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide
CID 83086597
4-[(4-hydroxy-3-methylbutan-2-yl)amino]pentan-1-ol
CID 115972098
1-(butylamino)ethanesulfonic acid
CID 88671365
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
1-hydroxypropane-2-sulfonic acid;λ2-stannane
CID 175490512

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid?
The IUPAC name of 1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid (CID 88732882) is 1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid.
What is the SMILES notation for 1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid?
The canonical SMILES for 1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid is CC(NC(CO)CCCO)S(=O)(=O)O.
What is the InChIKey of 1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid?
The InChIKey is KWNPNQVRRGKPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5S/c1-6(14(11,12)13)8-7(5-10)3-2-4-9/h6-10H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid?
1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid has a molecular weight of 227.28 g/mol, XLogP of -1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dihydroxypentan-2-ylamino)ethanesulfonic acid is sourced from PubChem (CID 88732882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).