methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate

C22H24F2N2O4 — CID 22894929

IUPACmethyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate
SMILESCOC(=O)CN(C(=O)[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(C)C)c1ccccc1
InChIInChI=1S/C22H24F2N2O4/c1-14(2)21(25-19(27)11-15-9-16(23)12-17(24)10-15)22(29)26(13-20(28)30-3)18-7-5-4-6-8-18/h4-10,12,14,21H,11,13H2,1-3H3,(H,25,27)/t21-/m0/s1
InChIKeyMKIXJQSOFJYNPD-NRFANRHFSA-N
MW418.44 g/mol
LogP2.85
Rot. Bonds8

About methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate

methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate (PubChem CID 22894929) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate
PubChem CID22894929
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Namemethyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate
SMILESCOC(=O)CN(C(=O)[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(C)C)c1ccccc1
InChIInChI=1S/C22H24F2N2O4/c1-14(2)21(25-19(27)11-15-9-16(23)12-17(24)10-15)22(29)26(13-20(28)30-3)18-7-5-4-6-8-18/h4-10,12,14,21H,11,13H2,1-3H3,(H,25,27)/t21-/m0/s1
InChIKeyMKIXJQSOFJYNPD-NRFANRHFSA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate with MolForge

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Related Compounds

2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid
CID 22894878
methyl 2-(N-[2-(N-[2-(3,5-difluorophenyl)acetyl]-4-fluoroanilino)acetyl]anilino)acetate
CID 22492252
tert-butyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]anilino)acetate
CID 22894934
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848386
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
2-amino-N-phenylacetamide;N-(2-anilino-2-oxoethyl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanamide
CID 70093718
N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-[(2-phenylacetyl)amino]butanamide
CID 51156967
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
methyl 2-[3-fluoro-N-(2-pyrazol-1-ylpropanoyl)anilino]acetate
CID 71863309

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate?
The IUPAC name of methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate (CID 22894929) is methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate.
What is the SMILES notation for methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate?
The canonical SMILES for methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate is COC(=O)CN(C(=O)[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(C)C)c1ccccc1.
What is the InChIKey of methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate?
The InChIKey is MKIXJQSOFJYNPD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-14(2)21(25-19(27)11-15-9-16(23)12-17(24)10-15)22(29)26(13-20(28)30-3)18-7-5-4-6-8-18/h4-10,12,14,21H,11,13H2,1-3H3,(H,25,27)/t21-/m0/s1.
What are the key properties of methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate?
methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate has a molecular weight of 418.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate is sourced from PubChem (CID 22894929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).