(2-iodoacetyl) (2S)-2,6-diaminohexanoate

C8H15IN2O3 — CID 87584112

IUPAC(2-iodoacetyl) (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC(=O)CI
InChIInChI=1S/C8H15IN2O3/c9-5-7(12)14-8(13)6(11)3-1-2-4-10/h6H,1-5,10-11H2/t6-/m0/s1
InChIKeyQBJFSZZPYFVRQJ-LURJTMIESA-N
MW314.12 g/mol
LogP-0.05
Rot. Bonds6

About (2-iodoacetyl) (2S)-2,6-diaminohexanoate

(2-iodoacetyl) (2S)-2,6-diaminohexanoate (PubChem CID 87584112) has the molecular formula C8H15IN2O3 and a molecular weight of 314.12 g/mol. Its IUPAC name is (2-iodoacetyl) (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name(2-iodoacetyl) (2S)-2,6-diaminohexanoate
PubChem CID87584112
Molecular FormulaC8H15IN2O3
Molecular Weight314.12 g/mol
Exact Mass314.01
IUPAC Name(2-iodoacetyl) (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC(=O)CI
InChIInChI=1S/C8H15IN2O3/c9-5-7(12)14-8(13)6(11)3-1-2-4-10/h6H,1-5,10-11H2/t6-/m0/s1
InChIKeyQBJFSZZPYFVRQJ-LURJTMIESA-N
XLogP-0.05
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
CID 172722392
CID 172722392
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
CID 174780244
amino (2S)-2,6-diaminohexanoate
CID 18651785
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate
CID 123467856
(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743807
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743806

Frequently Asked Questions

What is the IUPAC name of (2-iodoacetyl) (2S)-2,6-diaminohexanoate?
The IUPAC name of (2-iodoacetyl) (2S)-2,6-diaminohexanoate (CID 87584112) is (2-iodoacetyl) (2S)-2,6-diaminohexanoate.
What is the SMILES notation for (2-iodoacetyl) (2S)-2,6-diaminohexanoate?
The canonical SMILES for (2-iodoacetyl) (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)OC(=O)CI.
What is the InChIKey of (2-iodoacetyl) (2S)-2,6-diaminohexanoate?
The InChIKey is QBJFSZZPYFVRQJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H15IN2O3/c9-5-7(12)14-8(13)6(11)3-1-2-4-10/h6H,1-5,10-11H2/t6-/m0/s1.
What are the key properties of (2-iodoacetyl) (2S)-2,6-diaminohexanoate?
(2-iodoacetyl) (2S)-2,6-diaminohexanoate has a molecular weight of 314.12 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodoacetyl) (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 87584112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).