2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid

C12H21N3O8 — CID 73433422

IUPAC2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid
SMILESCOC(=O)ON=C(C)N(CCCCC(N)C(=O)O)OC(=O)OC
InChIInChI=1S/C12H21N3O8/c1-8(14-22-11(18)20-2)15(23-12(19)21-3)7-5-4-6-9(13)10(16)17/h9H,4-7,13H2,1-3H3,(H,16,17)
InChIKeyYKCJRBNZWJSWCL-UHFFFAOYSA-N
MW335.31 g/mol
LogP0.69
Rot. Bonds7

About 2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid

2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid (PubChem CID 73433422) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid
PubChem CID73433422
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC Name2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid
SMILESCOC(=O)ON=C(C)N(CCCCC(N)C(=O)O)OC(=O)OC
InChIInChI=1S/C12H21N3O8/c1-8(14-22-11(18)20-2)15(23-12(19)21-3)7-5-4-6-9(13)10(16)17/h9H,4-7,13H2,1-3H3,(H,16,17)
InChIKeyYKCJRBNZWJSWCL-UHFFFAOYSA-N
XLogP0.69
TPSA149.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 50.69
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
(2S)-2-amino-6-[[(E)-C-methyl-N-methylsulfanylcarbonyloxycarbonimidoyl]-methylsulfanylcarbonyloxyamino]hexanoic acid;dihydrochloride
CID 172922012
2-amino-6-[benzoyloxy-[(E)-N-benzoyloxy-C-methylcarbonimidoyl]amino]hexanoic acid
CID 59950937
(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-7-methoxy-7-oxoheptanoic acid
CID 10679200
(2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride
CID 161219334
actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
CID 172971627
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-6-[acetyl-[2-(methylamino)ethyl]amino]-2-aminohexanoic acid
CID 135218862

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid?
The IUPAC name of 2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid (CID 73433422) is 2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid is COC(=O)ON=C(C)N(CCCCC(N)C(=O)O)OC(=O)OC.
What is the InChIKey of 2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid?
The InChIKey is YKCJRBNZWJSWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O8/c1-8(14-22-11(18)20-2)15(23-12(19)21-3)7-5-4-6-9(13)10(16)17/h9H,4-7,13H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid?
2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid has a molecular weight of 335.31 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid is sourced from PubChem (CID 73433422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).