4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid

C22H24ClNO6 — CID 66842256

IUPAC4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
SMILESCC(C)C(OC(=O)NC(CCC(=O)O)c1ccc(Cl)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C22H24ClNO6/c1-14(2)21(29-20(27)16-6-4-3-5-7-16)30-22(28)24-18(12-13-19(25)26)15-8-10-17(23)11-9-15/h3-11,14,18,21H,12-13H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyCXSDXUCJNPCTFP-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.81
Rot. Bonds9

About 4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid

4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid (PubChem CID 66842256) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is 4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
PubChem CID66842256
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
SMILESCC(C)C(OC(=O)NC(CCC(=O)O)c1ccc(Cl)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C22H24ClNO6/c1-14(2)21(29-20(27)16-6-4-3-5-7-16)30-22(28)24-18(12-13-19(25)26)15-8-10-17(23)11-9-15/h3-11,14,18,21H,12-13H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyCXSDXUCJNPCTFP-UHFFFAOYSA-N
XLogP4.81
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.81
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

[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate
CID 66754059
sodium 4-(4-chlorophenyl)-4-[(2-methyl-1-propanoyloxypropoxy)carbonylamino]butanoate
CID 66753375
4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
CID 66753844
4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
CID 66754273
methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102020553
(2R)-2-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-3-hydroxypropanoic acid
CID 24798225
benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 67328003
4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid
CID 66842372
sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 66842420
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66753215
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid?
The IUPAC name of 4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid (CID 66842256) is 4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid.
What is the SMILES notation for 4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid?
The canonical SMILES for 4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid is CC(C)C(OC(=O)NC(CCC(=O)O)c1ccc(Cl)cc1)OC(=O)c1ccccc1.
What is the InChIKey of 4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid?
The InChIKey is CXSDXUCJNPCTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-14(2)21(29-20(27)16-6-4-3-5-7-16)30-22(28)24-18(12-13-19(25)26)15-8-10-17(23)11-9-15/h3-11,14,18,21H,12-13H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid?
4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid has a molecular weight of 433.89 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid is sourced from PubChem (CID 66842256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).