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

C11H20N2O4 — CID 106344058

IUPAC6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid
SMILESCC(C)C(NC(=O)CCCCC(=O)O)C(N)=O
InChIInChI=1S/C11H20N2O4/c1-7(2)10(11(12)17)13-8(14)5-3-4-6-9(15)16/h7,10H,3-6H2,1-2H3,(H2,12,17)(H,13,14)(H,15,16)
InChIKeyONFYLYRXZCECCD-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.26
Rot. Bonds8

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

6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid (PubChem CID 106344058) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid
PubChem CID106344058
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid
SMILESCC(C)C(NC(=O)CCCCC(=O)O)C(N)=O
InChIInChI=1S/C11H20N2O4/c1-7(2)10(11(12)17)13-8(14)5-3-4-6-9(15)16/h7,10H,3-6H2,1-2H3,(H2,12,17)(H,13,14)(H,15,16)
InChIKeyONFYLYRXZCECCD-UHFFFAOYSA-N
XLogP0.26
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid (CID 106344058) is 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid is CC(C)C(NC(=O)CCCCC(=O)O)C(N)=O.
What is the InChIKey of 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid?
The InChIKey is ONFYLYRXZCECCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-7(2)10(11(12)17)13-8(14)5-3-4-6-9(15)16/h7,10H,3-6H2,1-2H3,(H2,12,17)(H,13,14)(H,15,16).
What are the key properties of 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid?
6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 106344058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).