3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid

C8H19NO4S — CID 58052830

IUPAC3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid
SMILESCCC[C@H](CO)NCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-2-4-8(7-10)9-5-3-6-14(11,12)13/h8-10H,2-7H2,1H3,(H,11,12,13)/t8-/m1/s1
InChIKeyGZVSJPDZVFJHAK-MRVPVSSYSA-N
MW225.31 g/mol
LogP0.01
Rot. Bonds8

About 3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid

3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 58052830) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid
PubChem CID58052830
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid
SMILESCCC[C@H](CO)NCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-2-4-8(7-10)9-5-3-6-14(11,12)13/h8-10H,2-7H2,1H3,(H,11,12,13)/t8-/m1/s1
InChIKeyGZVSJPDZVFJHAK-MRVPVSSYSA-N
XLogP0.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(hexylamino)pentan-1-ol
CID 155661034
2-(icosan-8-ylamino)ethanesulfonic acid
CID 170315512
3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid
CID 54026549
(2S)-2-(pentylamino)butan-1-ol
CID 28724748
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
3-(octylamino)butane-1-sulfonic acid
CID 146216450
2-(decylamino)butan-1-ol
CID 60668820
CID 172750944
CID 172750944
N-pentyloctan-4-amine
CID 106023306
2-(heptan-4-ylamino)ethanesulfonamide
CID 43551797
(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 58931838

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid (CID 58052830) is 3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid is CCC[C@H](CO)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is GZVSJPDZVFJHAK-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H19NO4S/c1-2-4-8(7-10)9-5-3-6-14(11,12)13/h8-10H,2-7H2,1H3,(H,11,12,13)/t8-/m1/s1.
What are the key properties of 3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid?
3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 225.31 g/mol, XLogP of 0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58052830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).