2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid

C18H24ClNO6 — CID 66754617

IUPAC2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
SMILESCC(OC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C18H24ClNO6/c1-11(25-16(23)18(2,3)4)26-17(24)20-10-9-14(15(21)22)12-5-7-13(19)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyGAYADYVMVVCMKZ-UHFFFAOYSA-N
MW385.84 g/mol
LogP3.56
Rot. Bonds7

About 2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid

2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid (PubChem CID 66754617) has the molecular formula C18H24ClNO6 and a molecular weight of 385.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
PubChem CID66754617
Molecular FormulaC18H24ClNO6
Molecular Weight385.84 g/mol
Exact Mass385.13
IUPAC Name2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
SMILESCC(OC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C18H24ClNO6/c1-11(25-16(23)18(2,3)4)26-17(24)20-10-9-14(15(21)22)12-5-7-13(19)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyGAYADYVMVVCMKZ-UHFFFAOYSA-N
XLogP3.56
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid (CID 66754617) is 2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid is CC(OC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1)OC(=O)C(C)(C)C.
What is the InChIKey of 2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid?
The InChIKey is GAYADYVMVVCMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO6/c1-11(25-16(23)18(2,3)4)26-17(24)20-10-9-14(15(21)22)12-5-7-13(19)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,20,24)(H,21,22).
What are the key properties of 2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid?
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid has a molecular weight of 385.84 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid is sourced from PubChem (CID 66754617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).