methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate

C9H20N2O2 — CID 93035177

IUPACmethyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CNCCN(C)C
InChIInChI=1S/C9H20N2O2/c1-8(9(12)13-4)7-10-5-6-11(2)3/h8,10H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyKFLBMSQMMLAQIU-QMMMGPOBSA-N
MW188.27 g/mol
LogP-0.05
Rot. Bonds6

About methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate

methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate (PubChem CID 93035177) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate
PubChem CID93035177
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Namemethyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CNCCN(C)C
InChIInChI=1S/C9H20N2O2/c1-8(9(12)13-4)7-10-5-6-11(2)3/h8,10H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyKFLBMSQMMLAQIU-QMMMGPOBSA-N
XLogP-0.05
TPSA41.57 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 ≤ 5-0.05
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 (2R)-3-[3-(dimethylamino)propylamino]-2-methylpropanoate
CID 93035176
methyl 3-[2-[cyclopropyl(methyl)amino]ethylamino]-2-methylpropanoate
CID 62977248
methyl 3-(2-hydroxyethylamino)-2-methylpropanoate
CID 43398406
methyl 3-(ethylamino)-2-methylpropanoate
CID 3889298
methyl 2-methyl-3-(5-methylhexylamino)propanoate
CID 115325726
methyl 3-[(5-amino-5-oxopentyl)amino]-2-methylpropanoate
CID 106237219
methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylpropanoate
CID 54880256
methyl 3-[2-(dimethylamino)ethylamino]-2-phenylpropanoate
CID 64565637
N',N'-dimethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 16772870
3-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-methylpropanamide
CID 62843100
methyl 3-[(3-hydroxy-4-methoxybutyl)amino]-2-methylpropanoate
CID 106246638
methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate
CID 106160216

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate (CID 93035177) is methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate is COC(=O)[C@@H](C)CNCCN(C)C.
What is the InChIKey of methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate?
The InChIKey is KFLBMSQMMLAQIU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-8(9(12)13-4)7-10-5-6-11(2)3/h8,10H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate?
methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate has a molecular weight of 188.27 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-(dimethylamino)ethylamino]-2-methylpropanoate is sourced from PubChem (CID 93035177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).