[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate

C13H15F2N3O5 — CID 2409362

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
SMILESC[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H15F2N3O5/c1-7(17-13(16)21)11(20)22-6-10(19)18-8-2-4-9(5-3-8)23-12(14)15/h2-5,7,12H,6H2,1H3,(H,18,19)(H3,16,17,21)/t7-/m0/s1
InChIKeyQMXFZBMHKSNIKW-ZETCQYMHSA-N
MW331.28 g/mol
LogP0.83
Rot. Bonds7

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate (PubChem CID 2409362) has the molecular formula C13H15F2N3O5 and a molecular weight of 331.28 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
PubChem CID2409362
Molecular FormulaC13H15F2N3O5
Molecular Weight331.28 g/mol
Exact Mass331.10
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
SMILESC[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H15F2N3O5/c1-7(17-13(16)21)11(20)22-6-10(19)18-8-2-4-9(5-3-8)23-12(14)15/h2-5,7,12H,6H2,1H3,(H,18,19)(H3,16,17,21)/t7-/m0/s1
InChIKeyQMXFZBMHKSNIKW-ZETCQYMHSA-N
XLogP0.83
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate (CID 2409362) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate is C[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The InChIKey is QMXFZBMHKSNIKW-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15F2N3O5/c1-7(17-13(16)21)11(20)22-6-10(19)18-8-2-4-9(5-3-8)23-12(14)15/h2-5,7,12H,6H2,1H3,(H,18,19)(H3,16,17,21)/t7-/m0/s1.
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate has a molecular weight of 331.28 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate is sourced from PubChem (CID 2409362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).