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

C13H24N2O5 — CID 65048210

IUPAC6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid
SMILESCOCC(NC(=O)NC(=O)CCCCC(=O)O)C(C)C
InChIInChI=1S/C13H24N2O5/c1-9(2)10(8-20-3)14-13(19)15-11(16)6-4-5-7-12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyQOXJUWDQHAPZOI-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.13
Rot. Bonds9

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

6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 65048210) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid
PubChem CID65048210
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid
SMILESCOCC(NC(=O)NC(=O)CCCCC(=O)O)C(C)C
InChIInChI=1S/C13H24N2O5/c1-9(2)10(8-20-3)14-13(19)15-11(16)6-4-5-7-12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyQOXJUWDQHAPZOI-UHFFFAOYSA-N
XLogP1.13
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 65048259
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
CID 65048026
6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid
CID 43452308
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77055930
5-hydroxy-N-(1-methoxy-3-methylbutan-2-yl)pentanamide
CID 79208953
(2S)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048182
6-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-6-oxohexanoic acid
CID 61452796
(2R)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 79010313
6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]-6-oxohexanoic acid
CID 102906601
4-amino-5-[(1-methoxy-3-methylbutan-2-yl)amino]-5-oxopentanoic acid
CID 65049349
2-methoxy-N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053483
N-[(2S)-1-methoxy-3-methylbutan-2-yl]acetamide
CID 167034901

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid (CID 65048210) is 6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid is COCC(NC(=O)NC(=O)CCCCC(=O)O)C(C)C.
What is the InChIKey of 6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is QOXJUWDQHAPZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-9(2)10(8-20-3)14-13(19)15-11(16)6-4-5-7-12(17)18/h9-10H,4-8H2,1-3H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid?
6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 65048210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).