3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid

C13H22N2O4 — CID 82002423

IUPAC3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)NCC1CCOCC1)C1CC1
InChIInChI=1S/C13H22N2O4/c16-12(17)7-11(10-1-2-10)15-13(18)14-8-9-3-5-19-6-4-9/h9-11H,1-8H2,(H,16,17)(H2,14,15,18)
InChIKeyVUICEVLDGHGWJR-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.97
Rot. Bonds6

About 3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid

3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid (PubChem CID 82002423) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid
PubChem CID82002423
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)NCC1CCOCC1)C1CC1
InChIInChI=1S/C13H22N2O4/c16-12(17)7-11(10-1-2-10)15-13(18)14-8-9-3-5-19-6-4-9/h9-11H,1-8H2,(H,16,17)(H2,14,15,18)
InChIKeyVUICEVLDGHGWJR-UHFFFAOYSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(2-cyclopropylethylcarbamoylamino)propanoic acid
CID 82003378
2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
CID 63708074
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567009
3-cyclopropyl-3-[(2-methylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 82002968
3-cyclopropyl-3-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]propanoic acid
CID 102907220
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea
CID 124615314
1-(2-hydroxyethyl)-3-(oxan-4-ylmethyl)urea
CID 117234625
3-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 114128571
3-cyclopropyl-3-[2-(dimethylamino)propylcarbamoylamino]propanoic acid
CID 82003164
(2R)-4-amino-4-oxo-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107827583

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid (CID 82002423) is 3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid is O=C(O)CC(NC(=O)NCC1CCOCC1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is VUICEVLDGHGWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c16-12(17)7-11(10-1-2-10)15-13(18)14-8-9-3-5-19-6-4-9/h9-11H,1-8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid?
3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 82002423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).