5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate

C10H22N2O2S2 — CID 23187687

IUPAC5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate
SMILESCSN(SC)C(C)C(=O)OCCCCCN
InChIInChI=1S/C10H22N2O2S2/c1-9(12(15-2)16-3)10(13)14-8-6-4-5-7-11/h9H,4-8,11H2,1-3H3
InChIKeyHZMNRIHJGIHVHP-UHFFFAOYSA-N
MW266.43 g/mol
LogP1.91
Rot. Bonds9

About 5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate

5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate (PubChem CID 23187687) has the molecular formula C10H22N2O2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate.

Molecular Properties

Compound Name5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate
PubChem CID23187687
Molecular FormulaC10H22N2O2S2
Molecular Weight266.43 g/mol
Exact Mass266.11
IUPAC Name5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate
SMILESCSN(SC)C(C)C(=O)OCCCCCN
InChIInChI=1S/C10H22N2O2S2/c1-9(12(15-2)16-3)10(13)14-8-6-4-5-7-11/h9H,4-8,11H2,1-3H3
InChIKeyHZMNRIHJGIHVHP-UHFFFAOYSA-N
XLogP1.91
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride
CID 23187674
8-aminooctyl 2-methylpropanoate
CID 88886116
6-aminohexyl butanoate
CID 15683407
6-aminohexyl 2-hexyloctanoate
CID 176644793
4-aminobutyl 2-hexyldecanoate
CID 171487520
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
3-aminopropyl 2-methylpropanoate
CID 59078098
bis(6-aminohexyl) carbonate
CID 87932900
4-aminobutyl decanoate
CID 57039982

Frequently Asked Questions

What is the IUPAC name of 5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate?
The IUPAC name of 5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate (CID 23187687) is 5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate.
What is the SMILES notation for 5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate?
The canonical SMILES for 5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate is CSN(SC)C(C)C(=O)OCCCCCN.
What is the InChIKey of 5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate?
The InChIKey is HZMNRIHJGIHVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S2/c1-9(12(15-2)16-3)10(13)14-8-6-4-5-7-11/h9H,4-8,11H2,1-3H3.
What are the key properties of 5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate?
5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate has a molecular weight of 266.43 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate is sourced from PubChem (CID 23187687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).