(2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride

C12H23Cl2N3O6S2 — CID 172922012

IUPAC(2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride
SMILESCSC(=O)O/N=C(\C)N(CCCC[C@H](N)C(=O)O)OC(=O)SC.Cl.Cl
InChIInChI=1S/C12H21N3O6S2.2ClH/c1-8(14-20-11(18)22-2)15(21-12(19)23-3)7-5-4-6-9(13)10(16)17;;/h9H,4-7,13H2,1-3H3,(H,16,17);2*1H/b14-8+;;/t9-;;/m0../s1
InChIKeyMRVWTNJESVVWKO-PFUJHTTISA-N
MW440.37 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride

(2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride (PubChem CID 172922012) has the molecular formula C12H23Cl2N3O6S2 and a molecular weight of 440.37 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride
PubChem CID172922012
Molecular FormulaC12H23Cl2N3O6S2
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name(2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride
SMILESCSC(=O)O/N=C(\C)N(CCCC[C@H](N)C(=O)O)OC(=O)SC.Cl.Cl
InChIInChI=1S/C12H21N3O6S2.2ClH/c1-8(14-20-11(18)22-2)15(21-12(19)23-3)7-5-4-6-9(13)10(16)17;;/h9H,4-7,13H2,1-3H3,(H,16,17);2*1H/b14-8+;;/t9-;;/m0../s1
InChIKeyMRVWTNJESVVWKO-PFUJHTTISA-N
XLogP2.96
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid
CID 59070643
2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid
CID 73433422
2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid
CID 59950937
(2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride
CID 24787823
actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
CID 172971627
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-6-(dimethylamino)hexanoic acid;ethane
CID 177245948
actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid
CID 161424458
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
(2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride
CID 161219334
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
CID 174780246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride (CID 172922012) is (2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride is CSC(=O)O/N=C(\C)N(CCCC[C@H](N)C(=O)O)OC(=O)SC.Cl.Cl.
What is the InChIKey of (2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride?
The InChIKey is MRVWTNJESVVWKO-PFUJHTTISA-N. The full InChI is InChI=1S/C12H21N3O6S2.2ClH/c1-8(14-20-11(18)22-2)15(21-12(19)23-3)7-5-4-6-9(13)10(16)17;;/h9H,4-7,13H2,1-3H3,(H,16,17);2*1H/b14-8+;;/t9-;;/m0../s1.
What are the key properties of (2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride?
(2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride has a molecular weight of 440.37 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride is sourced from PubChem (CID 172922012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).