methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate

C28H30F2N2O4 — CID 68843310

IUPACmethyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N[C@@H](C(=O)Nc1ccccc1OCc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C28H30F2N2O4/c1-18(2)15-24(28(34)35-3)31-26(21-14-13-20(29)16-22(21)30)27(33)32-23-11-7-8-12-25(23)36-17-19-9-5-4-6-10-19/h4-14,16,18,24,26,31H,15,17H2,1-3H3,(H,32,33)/t24-,26-/m1/s1
InChIKeySMWKUPPEROUCIQ-AOYPEHQESA-N
MW496.55 g/mol
LogP5.40
Rot. Bonds11

About methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate

methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate (PubChem CID 68843310) has the molecular formula C28H30F2N2O4 and a molecular weight of 496.55 g/mol. Its IUPAC name is methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate
PubChem CID68843310
Molecular FormulaC28H30F2N2O4
Molecular Weight496.55 g/mol
Exact Mass496.22
IUPAC Namemethyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N[C@@H](C(=O)Nc1ccccc1OCc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C28H30F2N2O4/c1-18(2)15-24(28(34)35-3)31-26(21-14-13-20(29)16-22(21)30)27(33)32-23-11-7-8-12-25(23)36-17-19-9-5-4-6-10-19/h4-14,16,18,24,26,31H,15,17H2,1-3H3,(H,32,33)/t24-,26-/m1/s1
InChIKeySMWKUPPEROUCIQ-AOYPEHQESA-N
XLogP5.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-2-[[1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]-[(2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-methylpentanoate
CID 11520664
(2R)-2-(2,4-difluorophenyl)-2-[(2S,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-phenylmethoxyphenyl)acetamide
CID 44532863
2-(2-methoxyphenoxy)-N-(2-phenylmethoxyphenyl)propanamide
CID 17093523
methyl 4-methyl-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]pentanoate
CID 142728752
benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate
CID 144949509
3-[4-[[2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenoxy]methyl]phenyl]propanoic acid
CID 174458867
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
(2R)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-phenylmethoxypropanamide
CID 39927724
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 46617876
2-[(2-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182753
methyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methylpentanoate
CID 43404277

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate (CID 68843310) is methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)N[C@@H](C(=O)Nc1ccccc1OCc1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate?
The InChIKey is SMWKUPPEROUCIQ-AOYPEHQESA-N. The full InChI is InChI=1S/C28H30F2N2O4/c1-18(2)15-24(28(34)35-3)31-26(21-14-13-20(29)16-22(21)30)27(33)32-23-11-7-8-12-25(23)36-17-19-9-5-4-6-10-19/h4-14,16,18,24,26,31H,15,17H2,1-3H3,(H,32,33)/t24-,26-/m1/s1.
What are the key properties of methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate has a molecular weight of 496.55 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 68843310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).