6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid

C13H22N2O6 — CID 43452308

IUPAC6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid
SMILESCOC(=O)C(NC(=O)NC(=O)CCCCC(=O)O)C(C)C
InChIInChI=1S/C13H22N2O6/c1-8(2)11(12(19)21-3)15-13(20)14-9(16)6-4-5-7-10(17)18/h8,11H,4-7H2,1-3H3,(H,17,18)(H2,14,15,16,20)
InChIKeyOSDMZEDYZGEYTK-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.65
Rot. Bonds8

About 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid

6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 43452308) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid
PubChem CID43452308
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid
SMILESCOC(=O)C(NC(=O)NC(=O)CCCCC(=O)O)C(C)C
InChIInChI=1S/C13H22N2O6/c1-8(2)11(12(19)21-3)15-13(20)14-9(16)6-4-5-7-10(17)18/h8,11H,4-7H2,1-3H3,(H,17,18)(H2,14,15,16,20)
InChIKeyOSDMZEDYZGEYTK-UHFFFAOYSA-N
XLogP0.65
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid
CID 65048210
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]-6-oxohexanoic acid
CID 102906601
5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809
5-(1-cyclopropylethylcarbamoylamino)-5-oxopentanoic acid
CID 43533623
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
6-oxo-6-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 61477979
6-[[(2R)-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 163407483
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 65048259

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid (CID 43452308) is 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid is COC(=O)C(NC(=O)NC(=O)CCCCC(=O)O)C(C)C.
What is the InChIKey of 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is OSDMZEDYZGEYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-8(2)11(12(19)21-3)15-13(20)14-9(16)6-4-5-7-10(17)18/h8,11H,4-7H2,1-3H3,(H,17,18)(H2,14,15,16,20).
What are the key properties of 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid?
6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 43452308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).