[5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate

C19H38N2O4 — CID 126512663

IUPAC[5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate
SMILESCCOC(=O)[C@H](C)NC(C)(C)CCC(C)OC(=O)[C@H](C)NC(C)(C)C
InChIInChI=1S/C19H38N2O4/c1-10-24-16(22)14(3)21-19(8,9)12-11-13(2)25-17(23)15(4)20-18(5,6)7/h13-15,20-21H,10-12H2,1-9H3/t13?,14-,15-/m0/s1
InChIKeyOFJIQLAWBSTZHE-FGRDXJNISA-N
MW358.52 g/mol
LogP2.79
Rot. Bonds10

About [5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate

[5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate (PubChem CID 126512663) has the molecular formula C19H38N2O4 and a molecular weight of 358.52 g/mol. Its IUPAC name is [5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate.

Molecular Properties

Compound Name[5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate
PubChem CID126512663
Molecular FormulaC19H38N2O4
Molecular Weight358.52 g/mol
Exact Mass358.28
IUPAC Name[5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate
SMILESCCOC(=O)[C@H](C)NC(C)(C)CCC(C)OC(=O)[C@H](C)NC(C)(C)C
InChIInChI=1S/C19H38N2O4/c1-10-24-16(22)14(3)21-19(8,9)12-11-13(2)25-17(23)15(4)20-18(5,6)7/h13-15,20-21H,10-12H2,1-9H3/t13?,14-,15-/m0/s1
InChIKeyOFJIQLAWBSTZHE-FGRDXJNISA-N
XLogP2.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl (2R)-2-(methylamino)propanoate;hydrochloride
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CID 642623

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate?
The IUPAC name of [5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate (CID 126512663) is [5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate.
What is the SMILES notation for [5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate?
The canonical SMILES for [5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate is CCOC(=O)[C@H](C)NC(C)(C)CCC(C)OC(=O)[C@H](C)NC(C)(C)C.
What is the InChIKey of [5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate?
The InChIKey is OFJIQLAWBSTZHE-FGRDXJNISA-N. The full InChI is InChI=1S/C19H38N2O4/c1-10-24-16(22)14(3)21-19(8,9)12-11-13(2)25-17(23)15(4)20-18(5,6)7/h13-15,20-21H,10-12H2,1-9H3/t13?,14-,15-/m0/s1.
What are the key properties of [5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate?
[5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate has a molecular weight of 358.52 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-5-methylhexan-2-yl] (2S)-2-(tert-butylamino)propanoate is sourced from PubChem (CID 126512663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).