(2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride

C11H24Cl2N4O5 — CID 161219334

IUPAC(2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride
SMILESCNC(=O)OCN=C(C)N(O)CCCC[C@H](N)C(=O)O.Cl.Cl
InChIInChI=1S/C11H22N4O5.2ClH/c1-8(14-7-20-11(18)13-2)15(19)6-4-3-5-9(12)10(16)17;;/h9,19H,3-7,12H2,1-2H3,(H,13,18)(H,16,17);2*1H/t9-;;/m0../s1
InChIKeyKXNIWNOJPQGQPJ-WWPIYYJJSA-N
MW363.24 g/mol
LogP0.84
Rot. Bonds8

About (2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride

(2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride (PubChem CID 161219334) has the molecular formula C11H24Cl2N4O5 and a molecular weight of 363.24 g/mol. Its IUPAC name is (2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride
PubChem CID161219334
Molecular FormulaC11H24Cl2N4O5
Molecular Weight363.24 g/mol
Exact Mass362.11
IUPAC Name(2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride
SMILESCNC(=O)OCN=C(C)N(O)CCCC[C@H](N)C(=O)O.Cl.Cl
InChIInChI=1S/C11H22N4O5.2ClH/c1-8(14-7-20-11(18)13-2)15(19)6-4-3-5-9(12)10(16)17;;/h9,19H,3-7,12H2,1-2H3,(H,13,18)(H,16,17);2*1H/t9-;;/m0../s1
InChIKeyKXNIWNOJPQGQPJ-WWPIYYJJSA-N
XLogP0.84
TPSA137.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid
CID 161424458
actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
CID 172971627
(2S)-6-[acetyl-[2-(methylamino)ethyl]amino]-2-aminohexanoic acid
CID 135218862
2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid
CID 73433422
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-6-(dimethylamino)hexanoic acid;ethane
CID 177245948
(2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid
CID 59070643
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
CID 174780246
(2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride
CID 172922012
2-amino-21-methyldocosanoic acid
CID 10926747

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride (CID 161219334) is (2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride is CNC(=O)OCN=C(C)N(O)CCCC[C@H](N)C(=O)O.Cl.Cl.
What is the InChIKey of (2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride?
The InChIKey is KXNIWNOJPQGQPJ-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H22N4O5.2ClH/c1-8(14-7-20-11(18)13-2)15(19)6-4-3-5-9(12)10(16)17;;/h9,19H,3-7,12H2,1-2H3,(H,13,18)(H,16,17);2*1H/t9-;;/m0../s1.
What are the key properties of (2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride?
(2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride has a molecular weight of 363.24 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride is sourced from PubChem (CID 161219334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).