2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid

C19H18F2N2O4 — CID 22894878

IUPAC2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C19H18F2N2O4/c1-12(22-17(24)9-13-7-14(20)10-15(21)8-13)19(27)23(11-18(25)26)16-5-3-2-4-6-16/h2-8,10,12H,9,11H2,1H3,(H,22,24)(H,25,26)/t12-/m0/s1
InChIKeyYMLCXDMFSUKMTK-LBPRGKRZSA-N
MW376.36 g/mol
LogP2.13
Rot. Bonds7

About 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid

2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid (PubChem CID 22894878) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid
PubChem CID22894878
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C19H18F2N2O4/c1-12(22-17(24)9-13-7-14(20)10-15(21)8-13)19(27)23(11-18(25)26)16-5-3-2-4-6-16/h2-8,10,12H,9,11H2,1H3,(H,22,24)(H,25,26)/t12-/m0/s1
InChIKeyYMLCXDMFSUKMTK-LBPRGKRZSA-N
XLogP2.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methylbutanoyl]anilino)acetate
CID 22894929
2-[N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638791
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
tert-butyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]anilino)acetate
CID 22894934
(2S)-N-[2-(tert-butylamino)acetyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-phenoxyphenyl)propanamide
CID 54214580
2-(N-(3,5-difluorobenzoyl)anilino)acetic acid
CID 60832677
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
CID 174418138
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
2-(3,5-difluorophenyl)-N-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]-N-phenylacetamide
CID 22492269

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid?
The IUPAC name of 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid (CID 22894878) is 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid?
The InChIKey is YMLCXDMFSUKMTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-12(22-17(24)9-13-7-14(20)10-15(21)8-13)19(27)23(11-18(25)26)16-5-3-2-4-6-16/h2-8,10,12H,9,11H2,1H3,(H,22,24)(H,25,26)/t12-/m0/s1.
What are the key properties of 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid?
2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid has a molecular weight of 376.36 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]anilino)acetic acid is sourced from PubChem (CID 22894878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).