2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid

C12H21N3O5 — CID 102657257

IUPAC2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC(C)C(NC(N)=O)C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H21N3O5/c1-7(2)9(14-11(13)19)10(18)15-5-12(3,6-15)20-4-8(16)17/h7,9H,4-6H2,1-3H3,(H,16,17)(H3,13,14,19)
InChIKeyJFUGYAVKUJYZQP-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.62
Rot. Bonds6

About 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657257) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657257
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC(C)C(NC(N)=O)C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H21N3O5/c1-7(2)9(14-11(13)19)10(18)15-5-12(3,6-15)20-4-8(16)17/h7,9H,4-6H2,1-3H3,(H,16,17)(H3,13,14,19)
InChIKeyJFUGYAVKUJYZQP-UHFFFAOYSA-N
XLogP-0.62
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102657257) is 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid is CC(C)C(NC(N)=O)C(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is JFUGYAVKUJYZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-7(2)9(14-11(13)19)10(18)15-5-12(3,6-15)20-4-8(16)17/h7,9H,4-6H2,1-3H3,(H,16,17)(H3,13,14,19).
What are the key properties of 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 287.32 g/mol, XLogP of -0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).