2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid

C11H18N2O4 — CID 80720713

IUPAC2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
SMILESCC(=O)NC(CNC1CC2CCC1O2)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-6(14)13-9(11(15)16)5-12-8-4-7-2-3-10(8)17-7/h7-10,12H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyNYDMYTHOKTYZPC-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.51
Rot. Bonds5

About 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid

2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid (PubChem CID 80720713) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
PubChem CID80720713
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
SMILESCC(=O)NC(CNC1CC2CCC1O2)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-6(14)13-9(11(15)16)5-12-8-4-7-2-3-10(8)17-7/h7-10,12H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyNYDMYTHOKTYZPC-UHFFFAOYSA-N
XLogP-0.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
CID 80721144
(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107828479
2-hydroxy-2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
CID 104644781
2-acetamido-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 66392329
2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanenitrile
CID 80720323
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 81071061
N-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenyl]acetamide
CID 80602105
5-methyl-3-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]hexanoic acid
CID 80715313
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80720622
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid?
The IUPAC name of 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid (CID 80720713) is 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid is CC(=O)NC(CNC1CC2CCC1O2)C(=O)O.
What is the InChIKey of 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid?
The InChIKey is NYDMYTHOKTYZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-6(14)13-9(11(15)16)5-12-8-4-7-2-3-10(8)17-7/h7-10,12H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid?
2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid is sourced from PubChem (CID 80720713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).