ethyl (2S)-2-(methylamino)-5-oxohexanoate

C9H17NO3 — CID 118582584

IUPACethyl (2S)-2-(methylamino)-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(C)=O)NC
InChIInChI=1S/C9H17NO3/c1-4-13-9(12)8(10-3)6-5-7(2)11/h8,10H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyUGWZISBUYNNEIL-QMMMGPOBSA-N
MW187.24 g/mol
LogP0.51
Rot. Bonds6

About ethyl (2S)-2-(methylamino)-5-oxohexanoate

ethyl (2S)-2-(methylamino)-5-oxohexanoate (PubChem CID 118582584) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl (2S)-2-(methylamino)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(methylamino)-5-oxohexanoate
PubChem CID118582584
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl (2S)-2-(methylamino)-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(C)=O)NC
InChIInChI=1S/C9H17NO3/c1-4-13-9(12)8(10-3)6-5-7(2)11/h8,10H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyUGWZISBUYNNEIL-QMMMGPOBSA-N
XLogP0.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-2-(methylamino)pentanoate
CID 88589084
ethyl (2S)-2-(methylamino)-5-oxopentanoate
CID 90464731
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87974217
ethyl 4-[ethyl(propyl)amino]-2-(methylamino)butanoate
CID 63028830
ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
ethyl 2-(methylamino)-4-[methyl(pentan-3-yl)amino]butanoate
CID 63029828
ethyl 3-(1-ethoxypropan-2-yloxy)-2-(methylamino)propanoate
CID 103489818
ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate
CID 135301381
ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate
CID 63054388
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054024
ethyl 4-(4,4-diethylpiperidin-1-yl)-2-(methylamino)butanoate
CID 63159042

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(methylamino)-5-oxohexanoate?
The IUPAC name of ethyl (2S)-2-(methylamino)-5-oxohexanoate (CID 118582584) is ethyl (2S)-2-(methylamino)-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-2-(methylamino)-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-2-(methylamino)-5-oxohexanoate is CCOC(=O)[C@H](CCC(C)=O)NC.
What is the InChIKey of ethyl (2S)-2-(methylamino)-5-oxohexanoate?
The InChIKey is UGWZISBUYNNEIL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-13-9(12)8(10-3)6-5-7(2)11/h8,10H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-(methylamino)-5-oxohexanoate?
ethyl (2S)-2-(methylamino)-5-oxohexanoate has a molecular weight of 187.24 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(methylamino)-5-oxohexanoate is sourced from PubChem (CID 118582584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).