2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride

C8H19Cl2N3O3S — CID 10470504

IUPAC2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride
SMILESC/C(N)=N\CCS(=O)CC(C)(N)C(=O)O.Cl.Cl
InChIInChI=1S/C8H17N3O3S.2ClH/c1-6(9)11-3-4-15(14)5-8(2,10)7(12)13;;/h3-5,10H2,1-2H3,(H2,9,11)(H,12,13);2*1H
InChIKeyLEDHRNQAHSYGBC-UHFFFAOYSA-N
MW308.23 g/mol
LogP-0.24
Rot. Bonds6

About 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride

2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride (PubChem CID 10470504) has the molecular formula C8H19Cl2N3O3S and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride
PubChem CID10470504
Molecular FormulaC8H19Cl2N3O3S
Molecular Weight308.23 g/mol
Exact Mass307.05
IUPAC Name2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride
SMILESC/C(N)=N\CCS(=O)CC(C)(N)C(=O)O.Cl.Cl
InChIInChI=1S/C8H17N3O3S.2ClH/c1-6(9)11-3-4-15(14)5-8(2,10)7(12)13;;/h3-5,10H2,1-2H3,(H2,9,11)(H,12,13);2*1H
InChIKeyLEDHRNQAHSYGBC-UHFFFAOYSA-N
XLogP-0.24
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 91030614
2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid
CID 10448902
(Z)-2-amino-6-(1-aminoethylideneamino)-2-methylhex-4-enoic acid;methane
CID 157301795
(Z)-2-amino-7-(1-aminoethylideneamino)-3,4-difluoro-2-methylhept-3-enoic acid
CID 59898074
(2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
CID 90740068
(E,2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
CID 57464321
2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid
CID 72590955
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
(E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride
CID 160755401
(2R)-2-amino-2-[2-(1-aminoethylideneamino)ethylsulfanylmethyl]-4-oxopentanoic acid
CID 11537313
(Z,2R)-2-amino-7-(1-aminoethylideneamino)-2,6-dimethylhept-5-enoic acid
CID 147848709
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride
CID 175936776

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride?
The IUPAC name of 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride (CID 10470504) is 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride is C/C(N)=N\CCS(=O)CC(C)(N)C(=O)O.Cl.Cl.
What is the InChIKey of 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride?
The InChIKey is LEDHRNQAHSYGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3S.2ClH/c1-6(9)11-3-4-15(14)5-8(2,10)7(12)13;;/h3-5,10H2,1-2H3,(H2,9,11)(H,12,13);2*1H.
What are the key properties of 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride?
2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride has a molecular weight of 308.23 g/mol, XLogP of -0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride is sourced from PubChem (CID 10470504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).