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

C8H15NO3 — CID 90464731

IUPACethyl (2S)-2-(methylamino)-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC=O)NC
InChIInChI=1S/C8H15NO3/c1-3-12-8(11)7(9-2)5-4-6-10/h6-7,9H,3-5H2,1-2H3/t7-/m0/s1
InChIKeySDZMRNKXJMOPQZ-ZETCQYMHSA-N
MW173.21 g/mol
LogP0.12
Rot. Bonds6

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

ethyl (2S)-2-(methylamino)-5-oxopentanoate (PubChem CID 90464731) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl (2S)-2-(methylamino)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(methylamino)-5-oxopentanoate
PubChem CID90464731
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl (2S)-2-(methylamino)-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC=O)NC
InChIInChI=1S/C8H15NO3/c1-3-12-8(11)7(9-2)5-4-6-10/h6-7,9H,3-5H2,1-2H3/t7-/m0/s1
InChIKeySDZMRNKXJMOPQZ-ZETCQYMHSA-N
XLogP0.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-oxopentanoate
CID 57121376
ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
ethyl (2S)-2-(methylamino)-5-oxohexanoate
CID 118582584
ethyl 5-amino-2-(methylamino)pentanoate
CID 88589084
ethyl (2S)-2-amino-5-oxopentanoate
CID 87968678
ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87974217
ethyl 4-[ethyl(propyl)amino]-2-(methylamino)butanoate
CID 63028830
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-cyano-5-oxopentanoate
CID 15888400
N,2-dimethyl-5-oxopentanamide
CID 20693317
ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(methylamino)-5-oxopentanoate?
The IUPAC name of ethyl (2S)-2-(methylamino)-5-oxopentanoate (CID 90464731) is ethyl (2S)-2-(methylamino)-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-2-(methylamino)-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-2-(methylamino)-5-oxopentanoate is CCOC(=O)[C@H](CCC=O)NC.
What is the InChIKey of ethyl (2S)-2-(methylamino)-5-oxopentanoate?
The InChIKey is SDZMRNKXJMOPQZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-12-8(11)7(9-2)5-4-6-10/h6-7,9H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-(methylamino)-5-oxopentanoate?
ethyl (2S)-2-(methylamino)-5-oxopentanoate has a molecular weight of 173.21 g/mol, XLogP of 0.12, 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-oxopentanoate is sourced from PubChem (CID 90464731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).