bromomethyl (2S)-2,6-diaminohexanoate

C7H15BrN2O2 — CID 174174403

IUPACbromomethyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OCBr
InChIInChI=1S/C7H15BrN2O2/c8-5-12-7(11)6(10)3-1-2-4-9/h6H,1-5,9-10H2/t6-/m0/s1
InChIKeyPKKTUPOMYWQFQD-LURJTMIESA-N
MW239.11 g/mol
LogP0.34
Rot. Bonds6

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

bromomethyl (2S)-2,6-diaminohexanoate (PubChem CID 174174403) has the molecular formula C7H15BrN2O2 and a molecular weight of 239.11 g/mol. Its IUPAC name is bromomethyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Namebromomethyl (2S)-2,6-diaminohexanoate
PubChem CID174174403
Molecular FormulaC7H15BrN2O2
Molecular Weight239.11 g/mol
Exact Mass238.03
IUPAC Namebromomethyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OCBr
InChIInChI=1S/C7H15BrN2O2/c8-5-12-7(11)6(10)3-1-2-4-9/h6H,1-5,9-10H2/t6-/m0/s1
InChIKeyPKKTUPOMYWQFQD-LURJTMIESA-N
XLogP0.34
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2,6-diaminohexanoate
CID 7018921
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
amino (2S)-2,6-diaminohexanoate
CID 18651785
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
3-methylbutyl 2,6-diaminohexanoate
CID 142497422
formyl (2S)-2,6-diaminohexanoate
CID 57195999
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
dihydroxysilyl 2,6-diaminohexanoate
CID 173078416
1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
dihydroxysilyl (2S)-2,6-diaminohexanoate
CID 123678119
2-(diethylamino)ethyl (2S)-2,6-diaminohexanoate
CID 175942176

Frequently Asked Questions

What is the IUPAC name of bromomethyl (2S)-2,6-diaminohexanoate?
The IUPAC name of bromomethyl (2S)-2,6-diaminohexanoate (CID 174174403) is bromomethyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for bromomethyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for bromomethyl (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)OCBr.
What is the InChIKey of bromomethyl (2S)-2,6-diaminohexanoate?
The InChIKey is PKKTUPOMYWQFQD-LURJTMIESA-N. The full InChI is InChI=1S/C7H15BrN2O2/c8-5-12-7(11)6(10)3-1-2-4-9/h6H,1-5,9-10H2/t6-/m0/s1.
What are the key properties of bromomethyl (2S)-2,6-diaminohexanoate?
bromomethyl (2S)-2,6-diaminohexanoate has a molecular weight of 239.11 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 174174403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).