ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate

C11H22N2O4 — CID 58605238

IUPACethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate
SMILESCCC[C@H](NC)C(O)C(=O)NCC(=O)OCC
InChIInChI=1S/C11H22N2O4/c1-4-6-8(12-3)10(15)11(16)13-7-9(14)17-5-2/h8,10,12,15H,4-7H2,1-3H3,(H,13,16)/t8-,10?/m0/s1
InChIKeyQMCZWXLZKRTMDF-PEHGTWAWSA-N
MW246.31 g/mol
LogP-0.59
Rot. Bonds8

About ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate

ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate (PubChem CID 58605238) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate
PubChem CID58605238
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Nameethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate
SMILESCCC[C@H](NC)C(O)C(=O)NCC(=O)OCC
InChIInChI=1S/C11H22N2O4/c1-4-6-8(12-3)10(15)11(16)13-7-9(14)17-5-2/h8,10,12,15H,4-7H2,1-3H3,(H,13,16)/t8-,10?/m0/s1
InChIKeyQMCZWXLZKRTMDF-PEHGTWAWSA-N
XLogP-0.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate (CID 58605238) is ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate is CCC[C@H](NC)C(O)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate?
The InChIKey is QMCZWXLZKRTMDF-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-4-6-8(12-3)10(15)11(16)13-7-9(14)17-5-2/h8,10,12,15H,4-7H2,1-3H3,(H,13,16)/t8-,10?/m0/s1.
What are the key properties of ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate?
ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate has a molecular weight of 246.31 g/mol, XLogP of -0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate is sourced from PubChem (CID 58605238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).