3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid

C9H21NO3S — CID 143275245

IUPAC3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid
SMILESCC(C)(C)C(CO)NCCCS(=O)O
InChIInChI=1S/C9H21NO3S/c1-9(2,3)8(7-11)10-5-4-6-14(12)13/h8,10-11H,4-7H2,1-3H3,(H,12,13)
InChIKeyZHTRCPFDKGGOAR-UHFFFAOYSA-N
MW223.34 g/mol
LogP0.59
Rot. Bonds6

About 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid

3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid (PubChem CID 143275245) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid
PubChem CID143275245
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid
SMILESCC(C)(C)C(CO)NCCCS(=O)O
InChIInChI=1S/C9H21NO3S/c1-9(2,3)8(7-11)10-5-4-6-14(12)13/h8,10-11H,4-7H2,1-3H3,(H,12,13)
InChIKeyZHTRCPFDKGGOAR-UHFFFAOYSA-N
XLogP0.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]propane-1-sulfinic acid
CID 143275309
3-(4-hydroxybutylamino)-4,4-dimethylpentan-1-ol
CID 106349643
3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine
CID 107758876
2-(hydroxyamino)-3,3-dimethylbutan-1-ol
CID 74975814
2-(benzylamino)-3,3-dimethylbutan-1-ol
CID 54563298
(2S)-2-(tert-butylamino)-3,3-dimethylbutan-1-ol
CID 166809211
1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64657180
3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate
CID 90922271
3,3-dimethyl-2-(propan-2-ylamino)butan-1-ol
CID 61324367
2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-N-(2-methylpropyl)acetamide
CID 86786946
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid
CID 143236265
methyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 123513479

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid?
The IUPAC name of 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid (CID 143275245) is 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid?
The canonical SMILES for 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid is CC(C)(C)C(CO)NCCCS(=O)O.
What is the InChIKey of 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid?
The InChIKey is ZHTRCPFDKGGOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-9(2,3)8(7-11)10-5-4-6-14(12)13/h8,10-11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid?
3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid has a molecular weight of 223.34 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]propane-1-sulfinic acid is sourced from PubChem (CID 143275245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).