3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride

C8H20Cl2N2O2S2 — CID 23187674

IUPAC3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride
SMILESCSN(SC)C(C)C(=O)OCCCN.Cl.Cl
InChIInChI=1S/C8H18N2O2S2.2ClH/c1-7(10(13-2)14-3)8(11)12-6-4-5-9;;/h7H,4-6,9H2,1-3H3;2*1H
InChIKeyAVSUFQULKYRFRY-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.97
Rot. Bonds7

About 3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride

3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride (PubChem CID 23187674) has the molecular formula C8H20Cl2N2O2S2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride.

Molecular Properties

Compound Name3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride
PubChem CID23187674
Molecular FormulaC8H20Cl2N2O2S2
Molecular Weight311.30 g/mol
Exact Mass310.03
IUPAC Name3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride
SMILESCSN(SC)C(C)C(=O)OCCCN.Cl.Cl
InChIInChI=1S/C8H18N2O2S2.2ClH/c1-7(10(13-2)14-3)8(11)12-6-4-5-9;;/h7H,4-6,9H2,1-3H3;2*1H
InChIKeyAVSUFQULKYRFRY-UHFFFAOYSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.97
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

5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate
CID 23187687
3-aminopropyl 2-methylpropanoate
CID 59078098
3-aminopropyl propanoate;hydrochloride
CID 91621397
2-aminoethyl (2S)-2-[bis(methylsulfanyl)amino]-4-methylpentanoate
CID 57058270
8-aminooctyl 2-methylpropanoate
CID 88886116
3-aminopropyl 2-(dimethylamino)acetate
CID 45082355
3-aminopropyl N-ethyl-N-methylcarbamate
CID 79337730
2-aminoethyl 2-methylpropanoate;butyl 2-methylpropanoate
CID 159728832
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride?
The IUPAC name of 3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride (CID 23187674) is 3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride.
What is the SMILES notation for 3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride?
The canonical SMILES for 3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride is CSN(SC)C(C)C(=O)OCCCN.Cl.Cl.
What is the InChIKey of 3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride?
The InChIKey is AVSUFQULKYRFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S2.2ClH/c1-7(10(13-2)14-3)8(11)12-6-4-5-9;;/h7H,4-6,9H2,1-3H3;2*1H.
What are the key properties of 3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride?
3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride has a molecular weight of 311.30 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride is sourced from PubChem (CID 23187674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).