(3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate

C10H20N4O2 — CID 174663440

IUPAC(3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate
SMILESCN1C=CN(OC(=O)[C@@H](N)CCCCN)C1
InChIInChI=1S/C10H20N4O2/c1-13-6-7-14(8-13)16-10(15)9(12)4-2-3-5-11/h6-7,9H,2-5,8,11-12H2,1H3/t9-/m0/s1
InChIKeyXSBJWMUBEIYJIA-VIFPVBQESA-N
MW228.30 g/mol
LogP-0.42
Rot. Bonds6

About (3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate

(3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate (PubChem CID 174663440) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is (3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name(3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate
PubChem CID174663440
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Name(3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate
SMILESCN1C=CN(OC(=O)[C@@H](N)CCCCN)C1
InChIInChI=1S/C10H20N4O2/c1-13-6-7-14(8-13)16-10(15)9(12)4-2-3-5-11/h6-7,9H,2-5,8,11-12H2,1H3/t9-/m0/s1
InChIKeyXSBJWMUBEIYJIA-VIFPVBQESA-N
XLogP-0.42
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

amino (2S)-2,6-diaminohexanoate
CID 18651785
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
dihydroxysilyl 2,6-diaminohexanoate
CID 173078416
dihydroxysilyl (2S)-2,6-diaminohexanoate
CID 123678119
formyl (2S)-2,6-diaminohexanoate
CID 57195999
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
CID 172722392
CID 172722392
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate?
The IUPAC name of (3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate (CID 174663440) is (3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate.
What is the SMILES notation for (3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate?
The canonical SMILES for (3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate is CN1C=CN(OC(=O)[C@@H](N)CCCCN)C1.
What is the InChIKey of (3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate?
The InChIKey is XSBJWMUBEIYJIA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20N4O2/c1-13-6-7-14(8-13)16-10(15)9(12)4-2-3-5-11/h6-7,9H,2-5,8,11-12H2,1H3/t9-/m0/s1.
What are the key properties of (3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate?
(3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate has a molecular weight of 228.30 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2H-imidazol-1-yl) (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 174663440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).