acetyl (2S)-2,6-diaminohexanoate;trihydrate

C8H22N2O6 — CID 174752678

IUPACacetyl (2S)-2,6-diaminohexanoate;trihydrate
SMILESCC(=O)OC(=O)[C@@H](N)CCCCN.O.O.O
InChIInChI=1S/C8H16N2O3.3H2O/c1-6(11)13-8(12)7(10)4-2-3-5-9;;;/h7H,2-5,9-10H2,1H3;3*1H2/t7-;;;/m0.../s1
InChIKeyICFYORMHYHXUHC-QTPLPEIMSA-N
MW242.27 g/mol
LogP-2.94
Rot. Bonds5

About acetyl (2S)-2,6-diaminohexanoate;trihydrate

acetyl (2S)-2,6-diaminohexanoate;trihydrate (PubChem CID 174752678) has the molecular formula C8H22N2O6 and a molecular weight of 242.27 g/mol. Its IUPAC name is acetyl (2S)-2,6-diaminohexanoate;trihydrate.

Molecular Properties

Compound Nameacetyl (2S)-2,6-diaminohexanoate;trihydrate
PubChem CID174752678
Molecular FormulaC8H22N2O6
Molecular Weight242.27 g/mol
Exact Mass242.15
IUPAC Nameacetyl (2S)-2,6-diaminohexanoate;trihydrate
SMILESCC(=O)OC(=O)[C@@H](N)CCCCN.O.O.O
InChIInChI=1S/C8H16N2O3.3H2O/c1-6(11)13-8(12)7(10)4-2-3-5-9;;;/h7H,2-5,9-10H2,1H3;3*1H2/t7-;;;/m0.../s1
InChIKeyICFYORMHYHXUHC-QTPLPEIMSA-N
XLogP-2.94
TPSA189.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-2.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

amino (2S)-2,6-diaminohexanoate
CID 18651785
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
CID 172722392
CID 172722392
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
acetamido (2S)-2,6-diaminohexanoate
CID 57012610
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
CID 174780244
diacetyl (2S)-2-aminopentanedioate
CID 57203274
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403

Frequently Asked Questions

What is the IUPAC name of acetyl (2S)-2,6-diaminohexanoate;trihydrate?
The IUPAC name of acetyl (2S)-2,6-diaminohexanoate;trihydrate (CID 174752678) is acetyl (2S)-2,6-diaminohexanoate;trihydrate.
What is the SMILES notation for acetyl (2S)-2,6-diaminohexanoate;trihydrate?
The canonical SMILES for acetyl (2S)-2,6-diaminohexanoate;trihydrate is CC(=O)OC(=O)[C@@H](N)CCCCN.O.O.O.
What is the InChIKey of acetyl (2S)-2,6-diaminohexanoate;trihydrate?
The InChIKey is ICFYORMHYHXUHC-QTPLPEIMSA-N. The full InChI is InChI=1S/C8H16N2O3.3H2O/c1-6(11)13-8(12)7(10)4-2-3-5-9;;;/h7H,2-5,9-10H2,1H3;3*1H2/t7-;;;/m0.../s1.
What are the key properties of acetyl (2S)-2,6-diaminohexanoate;trihydrate?
acetyl (2S)-2,6-diaminohexanoate;trihydrate has a molecular weight of 242.27 g/mol, XLogP of -2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2S)-2,6-diaminohexanoate;trihydrate is sourced from PubChem (CID 174752678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).