actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid

C9H19AcN3O4 — CID 161424458

IUPACactinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid
SMILESCC(=NCO)N(O)CCCCC(N)C(=O)O.[Ac]
InChIInChI=1S/C9H19N3O4.Ac/c1-7(11-6-13)12(16)5-3-2-4-8(10)9(14)15;/h8,13,16H,2-6,10H2,1H3,(H,14,15);
InChIKeyLWFRSOSJCDOUFP-UHFFFAOYSA-N
MW460.27 g/mol
LogP-0.37
Rot. Bonds7

About actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid

actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid (PubChem CID 161424458) has the molecular formula C9H19AcN3O4 and a molecular weight of 460.27 g/mol. Its IUPAC name is actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid.

Molecular Properties

Compound Nameactinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid
PubChem CID161424458
Molecular FormulaC9H19AcN3O4
Molecular Weight460.27 g/mol
Exact Mass460.17
IUPAC Nameactinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid
SMILESCC(=NCO)N(O)CCCCC(N)C(=O)O.[Ac]
InChIInChI=1S/C9H19N3O4.Ac/c1-7(11-6-13)12(16)5-3-2-4-8(10)9(14)15;/h8,13,16H,2-6,10H2,1H3,(H,14,15);
InChIKeyLWFRSOSJCDOUFP-UHFFFAOYSA-N
XLogP-0.37
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-amino-6-(dimethylamino)hexanoic acid;ethane
CID 177245948
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
(2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid
CID 59070643
(2S)-2-amino-5-[hydroxy(pentyl)amino]pentanoic acid
CID 87566861
(2S)-2-amino-5-[decyl(hydroxy)amino]-5-oxopentanoic acid
CID 122661967
2,6-diaminoheptanedioic acid
CID 865
2-amino-6-[methoxycarbonyloxy-(N-methoxycarbonyloxy-C-methylcarbonimidoyl)amino]hexanoic acid
CID 73433422

Frequently Asked Questions

What is the IUPAC name of actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid?
The IUPAC name of actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid (CID 161424458) is actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid.
What is the SMILES notation for actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid?
The canonical SMILES for actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid is CC(=NCO)N(O)CCCCC(N)C(=O)O.[Ac].
What is the InChIKey of actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid?
The InChIKey is LWFRSOSJCDOUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O4.Ac/c1-7(11-6-13)12(16)5-3-2-4-8(10)9(14)15;/h8,13,16H,2-6,10H2,1H3,(H,14,15);.
What are the key properties of actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid?
actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid has a molecular weight of 460.27 g/mol, XLogP of -0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid is sourced from PubChem (CID 161424458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).