4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid

C22H24ClNO6 — CID 66753215

IUPAC4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
SMILESCCCC(OC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C22H24ClNO6/c1-2-6-19(29-21(27)16-7-4-3-5-8-16)30-22(28)24-14-13-18(20(25)26)15-9-11-17(23)12-10-15/h3-5,7-12,18-19H,2,6,13-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyYRGUPTBSUWBGRW-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.61
Rot. Bonds10

About 4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid

4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid (PubChem CID 66753215) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is 4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
PubChem CID66753215
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
SMILESCCCC(OC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C22H24ClNO6/c1-2-6-19(29-21(27)16-7-4-3-5-8-16)30-22(28)24-14-13-18(20(25)26)15-9-11-17(23)12-10-15/h3-5,7-12,18-19H,2,6,13-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyYRGUPTBSUWBGRW-UHFFFAOYSA-N
XLogP4.61
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.61
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

2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66752917
sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
CID 66753563
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid
CID 66753702
4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
CID 66842256
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)butanoic acid
CID 175539402
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
(1-benzoyloxy-4,6-dihydroxynonyl) benzoate
CID 164884950
[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate
CID 66754059
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
CID 23701727

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid?
The IUPAC name of 4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid (CID 66753215) is 4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid.
What is the SMILES notation for 4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid?
The canonical SMILES for 4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid is CCCC(OC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1)OC(=O)c1ccccc1.
What is the InChIKey of 4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid?
The InChIKey is YRGUPTBSUWBGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-2-6-19(29-21(27)16-7-4-3-5-8-16)30-22(28)24-14-13-18(20(25)26)15-9-11-17(23)12-10-15/h3-5,7-12,18-19H,2,6,13-14H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid?
4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid has a molecular weight of 433.89 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid is sourced from PubChem (CID 66753215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).