5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid

C15H32N2O2S2 — CID 54327344

IUPAC5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid
SMILESCC(C)(S)CN(CCNCCCCC(=O)O)CC(C)(C)S
InChIInChI=1S/C15H32N2O2S2/c1-14(2,20)11-17(12-15(3,4)21)10-9-16-8-6-5-7-13(18)19/h16,20-21H,5-12H2,1-4H3,(H,18,19)
InChIKeySVWOIKZCEWJRSX-UHFFFAOYSA-N
MW336.57 g/mol
LogP2.55
Rot. Bonds12

About 5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid

5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid (PubChem CID 54327344) has the molecular formula C15H32N2O2S2 and a molecular weight of 336.57 g/mol. Its IUPAC name is 5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid.

Molecular Properties

Compound Name5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid
PubChem CID54327344
Molecular FormulaC15H32N2O2S2
Molecular Weight336.57 g/mol
Exact Mass336.19
IUPAC Name5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid
SMILESCC(C)(S)CN(CCNCCCCC(=O)O)CC(C)(C)S
InChIInChI=1S/C15H32N2O2S2/c1-14(2,20)11-17(12-15(3,4)21)10-9-16-8-6-5-7-13(18)19/h16,20-21H,5-12H2,1-4H3,(H,18,19)
InChIKeySVWOIKZCEWJRSX-UHFFFAOYSA-N
XLogP2.55
TPSA52.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methyl-2-sulfanylpropyl)-[2-[(2-methyl-2-sulfanylpropyl)amino]ethyl]amino]pentanamide
CID 23209130
11-[2-[2-[2-[2-(5-carboxypentylamino)ethylamino]ethylamino]ethylamino]ethylamino]undecanoic acid
CID 18956800
15-(3-carboxypropylamino)pentadecanoic acid
CID 87379366
5-(propylamino)pentanoic acid
CID 103691549
5-[[3-(tert-butylamino)-3-oxopropyl]amino]pentanoic acid
CID 103263111
N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid
CID 157321118
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
5-(butylamino)pentanoic acid;silver
CID 174567660
12-(pentylamino)dodecanoic acid
CID 57245176
6-(2-bromoethylamino)hexanoic acid
CID 102350693
6-(hentetracontylamino)hexanoic acid
CID 146291055

Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid?
The IUPAC name of 5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid (CID 54327344) is 5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid.
What is the SMILES notation for 5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid?
The canonical SMILES for 5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid is CC(C)(S)CN(CCNCCCCC(=O)O)CC(C)(C)S.
What is the InChIKey of 5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid?
The InChIKey is SVWOIKZCEWJRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2S2/c1-14(2,20)11-17(12-15(3,4)21)10-9-16-8-6-5-7-13(18)19/h16,20-21H,5-12H2,1-4H3,(H,18,19).
What are the key properties of 5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid?
5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid has a molecular weight of 336.57 g/mol, XLogP of 2.55, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[bis(2-methyl-2-sulfanylpropyl)amino]ethylamino]pentanoic acid is sourced from PubChem (CID 54327344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).