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

C8H19AcCl2N3O3 — CID 172932438

IUPACactinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
SMILESC/C(=N\O)NCCCC[C@H](N)C(=O)O.Cl.Cl.[Ac]
InChIInChI=1S/C8H17N3O3.Ac.2ClH/c1-6(11-14)10-5-3-2-4-7(9)8(12)13;;;/h7,14H,2-5,9H2,1H3,(H,10,11)(H,12,13);;2*1H/t7-;;;/m0.../s1
InChIKeyPKRLQVXCLSOHNO-QTPLPEIMSA-N
MW503.16 g/mol
LogP0.81
Rot. Bonds6

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

actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride (PubChem CID 172932438) has the molecular formula C8H19AcCl2N3O3 and a molecular weight of 503.16 g/mol. Its IUPAC name is actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Nameactinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
PubChem CID172932438
Molecular FormulaC8H19AcCl2N3O3
Molecular Weight503.16 g/mol
Exact Mass502.11
IUPAC Nameactinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
SMILESC/C(=N\O)NCCCC[C@H](N)C(=O)O.Cl.Cl.[Ac]
InChIInChI=1S/C8H17N3O3.Ac.2ClH/c1-6(11-14)10-5-3-2-4-7(9)8(12)13;;;/h7,14H,2-5,9H2,1H3,(H,10,11)(H,12,13);;2*1H/t7-;;;/m0.../s1
InChIKeyPKRLQVXCLSOHNO-QTPLPEIMSA-N
XLogP0.81
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.16
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride 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

2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
2-amino-6-(2-propan-2-ylidenehydrazinyl)hexanoic acid
CID 143252601
2-amino-6-(methylsulfanylcarbonylamino)hexanoic acid
CID 134355075
(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
2-amino-6-(2-propylpentanoylamino)hexanoic acid
CID 164728968
(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
CID 167312289
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422

Frequently Asked Questions

What is the IUPAC name of actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride?
The IUPAC name of actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride (CID 172932438) is actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride.
What is the SMILES notation for actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride?
The canonical SMILES for actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride is C/C(=N\O)NCCCC[C@H](N)C(=O)O.Cl.Cl.[Ac].
What is the InChIKey of actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride?
The InChIKey is PKRLQVXCLSOHNO-QTPLPEIMSA-N. The full InChI is InChI=1S/C8H17N3O3.Ac.2ClH/c1-6(11-14)10-5-3-2-4-7(9)8(12)13;;;/h7,14H,2-5,9H2,1H3,(H,10,11)(H,12,13);;2*1H/t7-;;;/m0.../s1.
What are the key properties of actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride?
actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride has a molecular weight of 503.16 g/mol, XLogP of 0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride is sourced from PubChem (CID 172932438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).