methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid

C23H41NO9 — CID 159609328

IUPACmethyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid
SMILESCCC(=O)N[C@H](C)C(=O)C[C@@H](C)C(=O)OC.CCC(=O)O.COC(=O)[C@H](C)CC(=O)C(C)C
InChIInChI=1S/C11H19NO4.C9H16O3.C3H6O2/c1-5-10(14)12-8(3)9(13)6-7(2)11(15)16-4;1-6(2)8(10)5-7(3)9(11)12-4;1-2-3(4)5/h7-8H,5-6H2,1-4H3,(H,12,14);6-7H,5H2,1-4H3;2H2,1H3,(H,4,5)/t7-,8-;7-;/m11./s1
InChIKeyMMMCANNZBSJAJB-DVMYUNNMSA-N
MW475.58 g/mol
LogP2.56
Rot. Bonds11

About methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid

methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid (PubChem CID 159609328) has the molecular formula C23H41NO9 and a molecular weight of 475.58 g/mol. Its IUPAC name is methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid.

Molecular Properties

Compound Namemethyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid
PubChem CID159609328
Molecular FormulaC23H41NO9
Molecular Weight475.58 g/mol
Exact Mass475.28
IUPAC Namemethyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid
SMILESCCC(=O)N[C@H](C)C(=O)C[C@@H](C)C(=O)OC.CCC(=O)O.COC(=O)[C@H](C)CC(=O)C(C)C
InChIInChI=1S/C11H19NO4.C9H16O3.C3H6O2/c1-5-10(14)12-8(3)9(13)6-7(2)11(15)16-4;1-6(2)8(10)5-7(3)9(11)12-4;1-2-3(4)5/h7-8H,5-6H2,1-4H3,(H,12,14);6-7H,5H2,1-4H3;2H2,1H3,(H,4,5)/t7-,8-;7-;/m11./s1
InChIKeyMMMCANNZBSJAJB-DVMYUNNMSA-N
XLogP2.56
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid with MolForge

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Related Compounds

7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300
5-methoxy-4-methyl-2,5-dioxopentanoic acid
CID 174869002
(5S)-4-oxo-5-(propanoylamino)hexanamide
CID 126731889
N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide
CID 159866906
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate
CID 157455298
4-methoxy-3-methyl-4-oxobutanoic acid;phenol
CID 68856622
tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid
CID 159723202
2-methylpropanoic acid;propanoic acid;zirconium
CID 175540566
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072
5-oxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentanoic acid
CID 89296216
methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate
CID 165473841

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid?
The IUPAC name of methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid (CID 159609328) is methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid.
What is the SMILES notation for methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid?
The canonical SMILES for methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid is CCC(=O)N[C@H](C)C(=O)C[C@@H](C)C(=O)OC.CCC(=O)O.COC(=O)[C@H](C)CC(=O)C(C)C.
What is the InChIKey of methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid?
The InChIKey is MMMCANNZBSJAJB-DVMYUNNMSA-N. The full InChI is InChI=1S/C11H19NO4.C9H16O3.C3H6O2/c1-5-10(14)12-8(3)9(13)6-7(2)11(15)16-4;1-6(2)8(10)5-7(3)9(11)12-4;1-2-3(4)5/h7-8H,5-6H2,1-4H3,(H,12,14);6-7H,5H2,1-4H3;2H2,1H3,(H,4,5)/t7-,8-;7-;/m11./s1.
What are the key properties of methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid?
methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid has a molecular weight of 475.58 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid is sourced from PubChem (CID 159609328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).