benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride

C14H22ClN3O2S — CID 70244412

IUPACbenzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride
SMILESC/C(N)=N\CCSCC(N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C14H21N3O2S.ClH/c1-11(15)17-7-8-20-10-13(16)14(18)19-9-12-5-3-2-4-6-12;/h2-6,13H,7-10,16H2,1H3,(H2,15,17);1H
InChIKeySIZUIYXFMOWBPL-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.59
Rot. Bonds8

About benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride

benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride (PubChem CID 70244412) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride
PubChem CID70244412
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Namebenzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride
SMILESC/C(N)=N\CCSCC(N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C14H21N3O2S.ClH/c1-11(15)17-7-8-20-10-13(16)14(18)19-9-12-5-3-2-4-6-12;/h2-6,13H,7-10,16H2,1H3,(H2,15,17);1H
InChIKeySIZUIYXFMOWBPL-UHFFFAOYSA-N
XLogP1.59
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride?
The IUPAC name of benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride (CID 70244412) is benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride.
What is the SMILES notation for benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride?
The canonical SMILES for benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride is C/C(N)=N\CCSCC(N)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride?
The InChIKey is SIZUIYXFMOWBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.ClH/c1-11(15)17-7-8-20-10-13(16)14(18)19-9-12-5-3-2-4-6-12;/h2-6,13H,7-10,16H2,1H3,(H2,15,17);1H.
What are the key properties of benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride?
benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride has a molecular weight of 331.87 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride is sourced from PubChem (CID 70244412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).