dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate

C13H21NO6 — CID 59384171

IUPACdimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)CCCC(C)=O)C(=O)OC
InChIInChI=1S/C13H21NO6/c1-9(15)5-4-6-11(16)14-10(13(18)20-3)7-8-12(17)19-2/h10H,4-8H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyANTOFISSYILCMI-JTQLQIEISA-N
MW287.31 g/mol
LogP0.36
Rot. Bonds9

About dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate

dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate (PubChem CID 59384171) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
PubChem CID59384171
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Namedimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)CCCC(C)=O)C(=O)OC
InChIInChI=1S/C13H21NO6/c1-9(15)5-4-6-11(16)14-10(13(18)20-3)7-8-12(17)19-2/h10H,4-8H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyANTOFISSYILCMI-JTQLQIEISA-N
XLogP0.36
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-(4-oxopentanoylamino)pentanedioate
CID 54470181
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
CID 10570288
dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate
CID 10501837
methyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
CID 90449496
(2R)-2-(5-aminopentanoylamino)-5-methoxy-5-oxopentanoic acid
CID 113342345
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 177284966
2-(6-aminohexanoylamino)-5-methoxy-5-oxopentanoic acid
CID 82787226
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
dimethyl 2-acetamidononanedioate
CID 71387450
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate?
The IUPAC name of dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate (CID 59384171) is dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate?
The canonical SMILES for dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate is COC(=O)CC[C@H](NC(=O)CCCC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate?
The InChIKey is ANTOFISSYILCMI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO6/c1-9(15)5-4-6-11(16)14-10(13(18)20-3)7-8-12(17)19-2/h10H,4-8H2,1-3H3,(H,14,16)/t10-/m0/s1.
What are the key properties of dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate?
dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate has a molecular weight of 287.31 g/mol, XLogP of 0.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate is sourced from PubChem (CID 59384171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).