(2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid

C12H21N3O6 — CID 59070643

IUPAC(2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid
SMILESCC(=O)O/N=C(\C)N(CCCC[C@H](N)C(=O)O)OC(C)=O
InChIInChI=1S/C12H21N3O6/c1-8(14-20-9(2)16)15(21-10(3)17)7-5-4-6-11(13)12(18)19/h11H,4-7,13H2,1-3H3,(H,18,19)/b14-8+/t11-/m0/s1
InChIKeyZIRGILCVTHKIHX-KYJZABPNSA-N
MW303.32 g/mol
LogP0.25
Rot. Bonds7

About (2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid

(2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid (PubChem CID 59070643) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid
PubChem CID59070643
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid
SMILESCC(=O)O/N=C(\C)N(CCCC[C@H](N)C(=O)O)OC(C)=O
InChIInChI=1S/C12H21N3O6/c1-8(14-20-9(2)16)15(21-10(3)17)7-5-4-6-11(13)12(18)19/h11H,4-7,13H2,1-3H3,(H,18,19)/b14-8+/t11-/m0/s1
InChIKeyZIRGILCVTHKIHX-KYJZABPNSA-N
XLogP0.25
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid
CID 73433422
(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
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)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride
CID 24787823
2,6-diaminoheptanedioic acid
CID 865
(2S)-2-amino-6-[hydroxy-[C-methyl-N-(methylcarbamoyloxymethyl)carbonimidoyl]amino]hexanoic acid;dihydrochloride
CID 161219334

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid?
The IUPAC name of (2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid (CID 59070643) is (2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid.
What is the SMILES notation for (2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid?
The canonical SMILES for (2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid is CC(=O)O/N=C(\C)N(CCCC[C@H](N)C(=O)O)OC(C)=O.
What is the InChIKey of (2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid?
The InChIKey is ZIRGILCVTHKIHX-KYJZABPNSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-8(14-20-9(2)16)15(21-10(3)17)7-5-4-6-11(13)12(18)19/h11H,4-7,13H2,1-3H3,(H,18,19)/b14-8+/t11-/m0/s1.
What are the key properties of (2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid?
(2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid has a molecular weight of 303.32 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid is sourced from PubChem (CID 59070643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).