2-(methylamino)ethyl 2-amino-3-methylbutanoate

C8H18N2O2 — CID 72523693

IUPAC2-(methylamino)ethyl 2-amino-3-methylbutanoate
SMILESCNCCOC(=O)C(N)C(C)C
InChIInChI=1S/C8H18N2O2/c1-6(2)7(9)8(11)12-5-4-10-3/h6-7,10H,4-5,9H2,1-3H3
InChIKeyYQKPOSIREUEYEY-UHFFFAOYSA-N
MW174.24 g/mol
LogP-0.27
Rot. Bonds5

About 2-(methylamino)ethyl 2-amino-3-methylbutanoate

2-(methylamino)ethyl 2-amino-3-methylbutanoate (PubChem CID 72523693) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-(methylamino)ethyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-(methylamino)ethyl 2-amino-3-methylbutanoate
PubChem CID72523693
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name2-(methylamino)ethyl 2-amino-3-methylbutanoate
SMILESCNCCOC(=O)C(N)C(C)C
InChIInChI=1S/C8H18N2O2/c1-6(2)7(9)8(11)12-5-4-10-3/h6-7,10H,4-5,9H2,1-3H3
InChIKeyYQKPOSIREUEYEY-UHFFFAOYSA-N
XLogP-0.27
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 138564197
methane;methyl 2-(methylamino)ethyl carbonate
CID 160552254
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
3-iodopropyl (2R)-2-amino-3-methylbutanoate
CID 90070653
2-ethoxyethyl 2-amino-3-methylbutanoate
CID 61276999
2-butoxyethyl (2R)-2-amino-3-methylbutanoate
CID 79009790
4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate
CID 90254355
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
dodecyl 2-amino-3-methylbutanoate
CID 6453804
iodomethyl (2S)-2-amino-3-methylbutanoate
CID 141352500
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
2-methylpropanoyloxymethyl 2-amino-3-methylbutanoate
CID 156731483

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl 2-amino-3-methylbutanoate?
The IUPAC name of 2-(methylamino)ethyl 2-amino-3-methylbutanoate (CID 72523693) is 2-(methylamino)ethyl 2-amino-3-methylbutanoate.
What is the SMILES notation for 2-(methylamino)ethyl 2-amino-3-methylbutanoate?
The canonical SMILES for 2-(methylamino)ethyl 2-amino-3-methylbutanoate is CNCCOC(=O)C(N)C(C)C.
What is the InChIKey of 2-(methylamino)ethyl 2-amino-3-methylbutanoate?
The InChIKey is YQKPOSIREUEYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-6(2)7(9)8(11)12-5-4-10-3/h6-7,10H,4-5,9H2,1-3H3.
What are the key properties of 2-(methylamino)ethyl 2-amino-3-methylbutanoate?
2-(methylamino)ethyl 2-amino-3-methylbutanoate has a molecular weight of 174.24 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 72523693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).