[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate

C20H21FN2O5 — CID 8842680

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5/c1-13(22-18(24)12-27-17-6-4-3-5-7-17)20(26)28-14(2)19(25)23-16-10-8-15(21)9-11-16/h3-11,13-14H,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14-/m0/s1
InChIKeyCYVYFWFUWAPJFN-KBPBESRZSA-N
MW388.40 g/mol
LogP2.28
Rot. Bonds8

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate (PubChem CID 8842680) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
PubChem CID8842680
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5/c1-13(22-18(24)12-27-17-6-4-3-5-7-17)20(26)28-14(2)19(25)23-16-10-8-15(21)9-11-16/h3-11,13-14H,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14-/m0/s1
InChIKeyCYVYFWFUWAPJFN-KBPBESRZSA-N
XLogP2.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate with MolForge

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842322
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842308
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842761
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571934
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-acetamidopropanoate
CID 40844676
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842663
(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]propanoic acid
CID 92918438
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782483
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935528
[(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842803
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate (CID 8842680) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate is C[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The InChIKey is CYVYFWFUWAPJFN-KBPBESRZSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-13(22-18(24)12-27-17-6-4-3-5-7-17)20(26)28-14(2)19(25)23-16-10-8-15(21)9-11-16/h3-11,13-14H,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate has a molecular weight of 388.40 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate is sourced from PubChem (CID 8842680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).