3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid

C13H22N2O4 — CID 80720622

IUPAC3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)NC1CC2CCC1O2)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-3-7(2)11(12(16)17)15-13(18)14-9-6-8-4-5-10(9)19-8/h7-11H,3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyWQOZQZLEQPIJAK-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.10
Rot. Bonds5

About 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid

3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid (PubChem CID 80720622) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
PubChem CID80720622
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)NC1CC2CCC1O2)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-3-7(2)11(12(16)17)15-13(18)14-9-6-8-4-5-10(9)19-8/h7-11H,3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyWQOZQZLEQPIJAK-UHFFFAOYSA-N
XLogP1.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80719419
(2R)-4-hydroxy-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 107828477
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 81071061
2-[(3-ethyl-2-methylcyclopentyl)carbamoylamino]-3-methylpentanoic acid
CID 64916428
(2S,3S)-2-[(2-methoxycyclopentyl)carbamoylamino]-3-methylpentanoic acid
CID 55033421
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
(2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 64731560
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268
5-methyl-3-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]hexanoic acid
CID 80715313
2-[(4-ethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 61468155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid (CID 80720622) is 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid is CCC(C)C(NC(=O)NC1CC2CCC1O2)C(=O)O.
What is the InChIKey of 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid?
The InChIKey is WQOZQZLEQPIJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-3-7(2)11(12(16)17)15-13(18)14-9-6-8-4-5-10(9)19-8/h7-11H,3-6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid?
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 80720622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).