4-carbamoyl-6-carboxy-2-methyloctanoate

C11H18NO5- — CID 176624097

IUPAC4-carbamoyl-6-carboxy-2-methyloctanoate
SMILESCCC(CC(CC(C)C(=O)[O-])C(N)=O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-3-7(11(16)17)5-8(9(12)13)4-6(2)10(14)15/h6-8H,3-5H2,1-2H3,(H2,12,13)(H,14,15)(H,16,17)/p-1
InChIKeyUKFLRYTVZKHQPY-UHFFFAOYSA-M
MW244.27 g/mol
LogP-0.64
Rot. Bonds8

About 4-carbamoyl-6-carboxy-2-methyloctanoate

4-carbamoyl-6-carboxy-2-methyloctanoate (PubChem CID 176624097) has the molecular formula C11H18NO5- and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-carbamoyl-6-carboxy-2-methyloctanoate.

Molecular Properties

Compound Name4-carbamoyl-6-carboxy-2-methyloctanoate
PubChem CID176624097
Molecular FormulaC11H18NO5-
Molecular Weight244.27 g/mol
Exact Mass244.12
IUPAC Name4-carbamoyl-6-carboxy-2-methyloctanoate
SMILESCCC(CC(CC(C)C(=O)[O-])C(N)=O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-3-7(11(16)17)5-8(9(12)13)4-6(2)10(14)15/h6-8H,3-5H2,1-2H3,(H2,12,13)(H,14,15)(H,16,17)/p-1
InChIKeyUKFLRYTVZKHQPY-UHFFFAOYSA-M
XLogP-0.64
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
4-carbamoyl-2-methylhexanoic acid
CID 20783257
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxamide
CID 89449425
lithium 2-ethyl-4-methylpentanedioate
CID 140808023
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
2-ethyl-4-fluoropentanoic acid
CID 142907671
(2S,4R)-4-carbamoyl-2-propylhexanoic acid
CID 59815875
2,5-diethyl-3-methylhexanedioic acid
CID 173451438
2-ethyl-4,6-dimethylheptanedioic acid
CID 156625927
2-methylbutanoate
CID 91073357
(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-6-carboxy-2-methyloctanoate?
The IUPAC name of 4-carbamoyl-6-carboxy-2-methyloctanoate (CID 176624097) is 4-carbamoyl-6-carboxy-2-methyloctanoate.
What is the SMILES notation for 4-carbamoyl-6-carboxy-2-methyloctanoate?
The canonical SMILES for 4-carbamoyl-6-carboxy-2-methyloctanoate is CCC(CC(CC(C)C(=O)[O-])C(N)=O)C(=O)O.
What is the InChIKey of 4-carbamoyl-6-carboxy-2-methyloctanoate?
The InChIKey is UKFLRYTVZKHQPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19NO5/c1-3-7(11(16)17)5-8(9(12)13)4-6(2)10(14)15/h6-8H,3-5H2,1-2H3,(H2,12,13)(H,14,15)(H,16,17)/p-1.
What are the key properties of 4-carbamoyl-6-carboxy-2-methyloctanoate?
4-carbamoyl-6-carboxy-2-methyloctanoate has a molecular weight of 244.27 g/mol, XLogP of -0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-6-carboxy-2-methyloctanoate is sourced from PubChem (CID 176624097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).