4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid

C19H26ClNO6 — CID 66753844

IUPAC4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
SMILESCC(C)C(=O)OCCCCOC(=O)NC(CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H26ClNO6/c1-13(2)18(24)26-11-3-4-12-27-19(25)21-16(9-10-17(22)23)14-5-7-15(20)8-6-14/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyYGVGAAGJPJGFLR-UHFFFAOYSA-N
MW399.87 g/mol
LogP3.95
Rot. Bonds11

About 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid

4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid (PubChem CID 66753844) has the molecular formula C19H26ClNO6 and a molecular weight of 399.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
PubChem CID66753844
Molecular FormulaC19H26ClNO6
Molecular Weight399.87 g/mol
Exact Mass399.14
IUPAC Name4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
SMILESCC(C)C(=O)OCCCCOC(=O)NC(CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H26ClNO6/c1-13(2)18(24)26-11-3-4-12-27-19(25)21-16(9-10-17(22)23)14-5-7-15(20)8-6-14/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyYGVGAAGJPJGFLR-UHFFFAOYSA-N
XLogP3.95
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
CID 66754273
4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
CID 66842256
4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid
CID 66842372
sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66752918
benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 67328003
sodium 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 66842420
2-hydroxyethyl N-[(1R)-1-(4-chlorophenyl)ethyl]carbamate
CID 81355345
4-[[1-(4-chlorophenyl)-2-methoxyethyl]amino]-4-oxobutanoic acid
CID 120602694
benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66755418
butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 164518744
(2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 22877110
[3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium
CID 67200030

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid (CID 66753844) is 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid is CC(C)C(=O)OCCCCOC(=O)NC(CCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid?
The InChIKey is YGVGAAGJPJGFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO6/c1-13(2)18(24)26-11-3-4-12-27-19(25)21-16(9-10-17(22)23)14-5-7-15(20)8-6-14/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid?
4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid has a molecular weight of 399.87 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid is sourced from PubChem (CID 66753844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).