[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C21H22F2N2O5 — CID 7617317

IUPAC[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H22F2N2O5/c1-13(2)18(25-21(28)24-15-6-4-3-5-7-15)19(27)29-12-17(26)14-8-10-16(11-9-14)30-20(22)23/h3-11,13,18,20H,12H2,1-2H3,(H2,24,25,28)/t18-/m0/s1
InChIKeyHWSMVAUIXUUICR-SFHVURJKSA-N
MW420.41 g/mol
LogP3.86
Rot. Bonds9

About [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617317) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617317
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H22F2N2O5/c1-13(2)18(25-21(28)24-15-6-4-3-5-7-15)19(27)29-12-17(26)14-8-10-16(11-9-14)30-20(22)23/h3-11,13,18,20H,12H2,1-2H3,(H2,24,25,28)/t18-/m0/s1
InChIKeyHWSMVAUIXUUICR-SFHVURJKSA-N
XLogP3.86
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 2402744
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8676592
[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324482
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617307
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3449153
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617162

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617317) is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is HWSMVAUIXUUICR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-13(2)18(25-21(28)24-15-6-4-3-5-7-15)19(27)29-12-17(26)14-8-10-16(11-9-14)30-20(22)23/h3-11,13,18,20H,12H2,1-2H3,(H2,24,25,28)/t18-/m0/s1.
What are the key properties of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 420.41 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).