methyl (2S)-6-amino-2-(dimethylamino)hexanoate

C9H20N2O2 — CID 22894949

IUPACmethyl (2S)-6-amino-2-(dimethylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCN)N(C)C
InChIInChI=1S/C9H20N2O2/c1-11(2)8(9(12)13-3)6-4-5-7-10/h8H,4-7,10H2,1-3H3/t8-/m0/s1
InChIKeyMIGDWBBJMGGMAS-QMMMGPOBSA-N
MW188.27 g/mol
LogP0.22
Rot. Bonds6

About methyl (2S)-6-amino-2-(dimethylamino)hexanoate

methyl (2S)-6-amino-2-(dimethylamino)hexanoate (PubChem CID 22894949) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-(dimethylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-(dimethylamino)hexanoate
PubChem CID22894949
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Namemethyl (2S)-6-amino-2-(dimethylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCN)N(C)C
InChIInChI=1S/C9H20N2O2/c1-11(2)8(9(12)13-3)6-4-5-7-10/h8H,4-7,10H2,1-3H3/t8-/m0/s1
InChIKeyMIGDWBBJMGGMAS-QMMMGPOBSA-N
XLogP0.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(dimethylamino)non-8-enoate
CID 58307946
methyl (2S)-6-amino-2-[bis(ethoxycarbonyl)amino]hexanoate
CID 101428770
methyl 2-(dimethylamino)butanoate
CID 14644900
methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate
CID 56990852
methyl 2-(dimethylamino)-3-methoxypropanoate
CID 59922480
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
methyl 6-amino-3-(dimethylamino)hexanoate
CID 148654494
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
isocyanic acid;methyl 2,6-diaminohexanoate
CID 174893945
methyl 2,6-diaminohexanoate;prop-1-yne
CID 144623204
ethyl (2S)-2,6-bis(dimethylamino)hexanoate
CID 22213734

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-(dimethylamino)hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-(dimethylamino)hexanoate (CID 22894949) is methyl (2S)-6-amino-2-(dimethylamino)hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-(dimethylamino)hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-(dimethylamino)hexanoate is COC(=O)[C@H](CCCCN)N(C)C.
What is the InChIKey of methyl (2S)-6-amino-2-(dimethylamino)hexanoate?
The InChIKey is MIGDWBBJMGGMAS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-11(2)8(9(12)13-3)6-4-5-7-10/h8H,4-7,10H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-(dimethylamino)hexanoate?
methyl (2S)-6-amino-2-(dimethylamino)hexanoate has a molecular weight of 188.27 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-(dimethylamino)hexanoate is sourced from PubChem (CID 22894949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).