(2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid

C13H22N2O4 — CID 80719419

IUPAC(2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC1CC2CCC1O2)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-7(2)5-10(12(16)17)15-13(18)14-9-6-8-3-4-11(9)19-8/h7-11H,3-6H2,1-2H3,(H,16,17)(H2,14,15,18)/t8?,9?,10-,11?/m0/s1
InChIKeyGIMQWMKRYOGGQZ-MWJCJQSMSA-N
MW270.33 g/mol
LogP1.10
Rot. Bonds5

About (2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid

(2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid (PubChem CID 80719419) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
PubChem CID80719419
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC1CC2CCC1O2)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-7(2)5-10(12(16)17)15-13(18)14-9-6-8-3-4-11(9)19-8/h7-11H,3-6H2,1-2H3,(H,16,17)(H2,14,15,18)/t8?,9?,10-,11?/m0/s1
InChIKeyGIMQWMKRYOGGQZ-MWJCJQSMSA-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

(2R)-4-hydroxy-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 107828477
(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107828479
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80720622
5-methyl-3-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]hexanoic acid
CID 80715313
4-methyl-2-[(2-methylcyclopentyl)carbamoylamino]pentanoic acid
CID 55172631
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 81071061
2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
CID 80720713
2-[(2-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoic acid
CID 62360744
(2R)-2-(cyclobutylcarbamoylamino)-4-methylpentanoic acid
CID 62413842
2-(cyclobutylcarbamoylamino)-4-methylpentanoic acid
CID 62414420
4-methyl-2-(oxan-4-ylcarbamoylamino)pentanoic acid
CID 61202405
2-[(2-ethylcyclohexyl)carbamoylamino]-4-methylpentanoic acid
CID 61468105

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid (CID 80719419) is (2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)NC1CC2CCC1O2)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid?
The InChIKey is GIMQWMKRYOGGQZ-MWJCJQSMSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-7(2)5-10(12(16)17)15-13(18)14-9-6-8-3-4-11(9)19-8/h7-11H,3-6H2,1-2H3,(H,16,17)(H2,14,15,18)/t8?,9?,10-,11?/m0/s1.
What are the key properties of (2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid?
(2S)-4-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 (2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 80719419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).