4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid

C20H20ClNO6 — CID 66754273

IUPAC4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
SMILESO=C(O)CCC(NC(=O)OCOC(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO6/c21-16-8-6-15(7-9-16)17(10-11-18(23)24)22-20(26)28-13-27-19(25)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,26)(H,23,24)
InChIKeyTUPSWJNIIOTZJI-UHFFFAOYSA-N
MW405.83 g/mol
LogP3.72
Rot. Bonds9

About 4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid

4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid (PubChem CID 66754273) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
PubChem CID66754273
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
SMILESO=C(O)CCC(NC(=O)OCOC(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO6/c21-16-8-6-15(7-9-16)17(10-11-18(23)24)22-20(26)28-13-27-19(25)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,26)(H,23,24)
InChIKeyTUPSWJNIIOTZJI-UHFFFAOYSA-N
XLogP3.72
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66755418
4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid
CID 66842372
4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
CID 66753844
sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66752918
4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
CID 66842256
benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 67328003
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate
CID 66754059
[3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium
CID 67200030
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(4-chlorophenyl)acetate
CID 2390853
[2-(benzhydrylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 4852188
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid (CID 66754273) is 4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid is O=C(O)CCC(NC(=O)OCOC(=O)Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid?
The InChIKey is TUPSWJNIIOTZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO6/c21-16-8-6-15(7-9-16)17(10-11-18(23)24)22-20(26)28-13-27-19(25)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,22,26)(H,23,24).
What are the key properties of 4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid?
4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid has a molecular weight of 405.83 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid is sourced from PubChem (CID 66754273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).