ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid

C11H23NO3 — CID 177135801

IUPACethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid
SMILESCC.CNC(CCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C9H17NO3.C2H6/c1-6(2)9(13)7(10-3)4-5-8(11)12;1-2/h6-7,10H,4-5H2,1-3H3,(H,11,12);1-2H3
InChIKeyOFBCXGSOSBCUFF-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.69
Rot. Bonds6

About ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid

ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid (PubChem CID 177135801) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid.

Molecular Properties

Compound Nameethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid
PubChem CID177135801
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Nameethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid
SMILESCC.CNC(CCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C9H17NO3.C2H6/c1-6(2)9(13)7(10-3)4-5-8(11)12;1-2/h6-7,10H,4-5H2,1-3H3,(H,11,12);1-2H3
InChIKeyOFBCXGSOSBCUFF-UHFFFAOYSA-N
XLogP1.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-5-iodo-4-(methylamino)-5-oxopentanoic acid
CID 118303517
2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanedioic acid
CID 118551239
(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903460
2-hydroxyacetaldehyde;2-(methylamino)pentanedioic acid
CID 143106959
(4R)-4-amino-6-methyl-5-oxoheptanoic acid
CID 139478351
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
calcium;hydride;2-methylpentanedioic acid
CID 173414295
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid
CID 159506357
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
6-methyl-4-(methylamino)heptanoic acid
CID 112517667

Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid?
The IUPAC name of ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid (CID 177135801) is ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid.
What is the SMILES notation for ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid?
The canonical SMILES for ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid is CC.CNC(CCC(=O)O)C(=O)C(C)C.
What is the InChIKey of ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid?
The InChIKey is OFBCXGSOSBCUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.C2H6/c1-6(2)9(13)7(10-3)4-5-8(11)12;1-2/h6-7,10H,4-5H2,1-3H3,(H,11,12);1-2H3.
What are the key properties of ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid?
ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid has a molecular weight of 217.31 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-4-(methylamino)-5-oxoheptanoic acid is sourced from PubChem (CID 177135801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).