3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol

C15H33N3O2S — CID 70984807

IUPAC3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol
SMILESC[C@H](NCCOC(C)(C)CCO)C(N)CS[C@@H]1CCNC1
InChIInChI=1S/C15H33N3O2S/c1-12(14(16)11-21-13-4-6-17-10-13)18-7-9-20-15(2,3)5-8-19/h12-14,17-19H,4-11,16H2,1-3H3/t12-,13+,14?/m0/s1
InChIKeyPYKUMTPHTHZHJF-WLDKUNSKSA-N
MW319.52 g/mol
LogP0.56
Rot. Bonds11

About 3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol

3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol (PubChem CID 70984807) has the molecular formula C15H33N3O2S and a molecular weight of 319.52 g/mol. Its IUPAC name is 3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol
PubChem CID70984807
Molecular FormulaC15H33N3O2S
Molecular Weight319.52 g/mol
Exact Mass319.23
IUPAC Name3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol
SMILESC[C@H](NCCOC(C)(C)CCO)C(N)CS[C@@H]1CCNC1
InChIInChI=1S/C15H33N3O2S/c1-12(14(16)11-21-13-4-6-17-10-13)18-7-9-20-15(2,3)5-8-19/h12-14,17-19H,4-11,16H2,1-3H3/t12-,13+,14?/m0/s1
InChIKeyPYKUMTPHTHZHJF-WLDKUNSKSA-N
XLogP0.56
TPSA79.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropylsulfanyl)pyrrolidine
CID 62329471
3-(2-methylbutylsulfanyl)pyrrolidine
CID 107754752
2-methyl-1-pyrrolidin-3-ylsulfanylpropan-2-amine
CID 66229673
3-pyrrolidin-3-ylsulfanylpropan-1-ol
CID 66127251
methyl 2-pyrrolidin-3-ylsulfanylacetate
CID 62327248
ethane;3-ethylsulfanylpyrrolidine
CID 143798471
(3R)-3-propylsulfanylpyrrolidine
CID 89159387
4-piperidin-3-ylsulfanylbutan-2-amine
CID 66234590
2-[2-(3-amino-2-methylbutan-2-yl)oxyethylamino]ethanol
CID 87214364
(3R)-3-tert-butylsulfanylpyrrolidine;hydrochloride
CID 67294223
3-propan-2-ylsulfanylpyrrolidine;hydrochloride
CID 72716432
2-methoxy-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 63006353

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol?
The IUPAC name of 3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol (CID 70984807) is 3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol?
The canonical SMILES for 3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol is C[C@H](NCCOC(C)(C)CCO)C(N)CS[C@@H]1CCNC1.
What is the InChIKey of 3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol?
The InChIKey is PYKUMTPHTHZHJF-WLDKUNSKSA-N. The full InChI is InChI=1S/C15H33N3O2S/c1-12(14(16)11-21-13-4-6-17-10-13)18-7-9-20-15(2,3)5-8-19/h12-14,17-19H,4-11,16H2,1-3H3/t12-,13+,14?/m0/s1.
What are the key properties of 3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol?
3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol has a molecular weight of 319.52 g/mol, XLogP of 0.56, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-3-amino-4-[(3R)-pyrrolidin-3-yl]sulfanylbutan-2-yl]amino]ethoxy]-3-methylbutan-1-ol is sourced from PubChem (CID 70984807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).