(4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane

C16H36N2O3S2 — CID 21128056

IUPAC(4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane
SMILESCC(C)C[C@H](C)NCCOS(=O)(=O)SCCN[C@@H](C)CC(C)C
InChIInChI=1S/C16H36N2O3S2/c1-13(2)11-15(5)17-7-9-21-23(19,20)22-10-8-18-16(6)12-14(3)4/h13-18H,7-12H2,1-6H3/t15-,16-/m0/s1
InChIKeyOQVJGZXRDYKTPU-HOTGVXAUSA-N
MW368.61 g/mol
LogP3.03
Rot. Bonds14

About (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane

(4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane (PubChem CID 21128056) has the molecular formula C16H36N2O3S2 and a molecular weight of 368.61 g/mol. Its IUPAC name is (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane.

Molecular Properties

Compound Name(4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane
PubChem CID21128056
Molecular FormulaC16H36N2O3S2
Molecular Weight368.61 g/mol
Exact Mass368.22
IUPAC Name(4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane
SMILESCC(C)C[C@H](C)NCCOS(=O)(=O)SCCN[C@@H](C)CC(C)C
InChIInChI=1S/C16H36N2O3S2/c1-13(2)11-15(5)17-7-9-21-23(19,20)22-10-8-18-16(6)12-14(3)4/h13-18H,7-12H2,1-6H3/t15-,16-/m0/s1
InChIKeyOQVJGZXRDYKTPU-HOTGVXAUSA-N
XLogP3.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane with MolForge

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Related Compounds

4-methyl-N-(2-methylsulfonylethyl)pentan-2-amine
CID 60920037
N-[2-(2,2-difluoroethoxy)ethyl]-4-methylpentan-2-amine
CID 103082762
(2S)-4-methyl-N-(3-methylsulfanylpropyl)pentan-2-amine
CID 59084806
4-methyl-N-(2-propylsulfonylethyl)pentan-2-amine
CID 103830241
4-methyl-N-(3-methylbutyl)pentan-2-amine
CID 21355637
3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol
CID 115717850
1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane
CID 21128263
4-[[(2R)-4-methylpentan-2-yl]amino]butan-2-ol
CID 59085020
[2-[2-[2-(2-benzhydryloxyethylamino)ethylsulfanylsulfonyloxy]ethylamino]ethoxy-phenylmethyl]benzene
CID 21128167
5-methyl-N-(4-methylpentan-2-yl)hexan-1-amine
CID 115324441
1-ethyl-4-[4-[2-[2-[4-(4-ethylcyclohexyl)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butyl]cyclohexane
CID 21128132
3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene
CID 21119902

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane?
The IUPAC name of (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane (CID 21128056) is (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane.
What is the SMILES notation for (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane?
The canonical SMILES for (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane is CC(C)C[C@H](C)NCCOS(=O)(=O)SCCN[C@@H](C)CC(C)C.
What is the InChIKey of (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane?
The InChIKey is OQVJGZXRDYKTPU-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H36N2O3S2/c1-13(2)11-15(5)17-7-9-21-23(19,20)22-10-8-18-16(6)12-14(3)4/h13-18H,7-12H2,1-6H3/t15-,16-/m0/s1.
What are the key properties of (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane?
(4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane has a molecular weight of 368.61 g/mol, XLogP of 3.03, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-4-[2-[2-[[(2S)-4-methylpentan-2-yl]amino]ethylsulfanylsulfonyloxy]ethylamino]pentane is sourced from PubChem (CID 21128056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).