3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C18H25ClFNO4 — CID 118143224

IUPAC3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCC(c1ccc(Cl)c(F)c1)C(CC)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H25ClFNO4/c1-6-12(11-8-9-13(19)14(20)10-11)18(7-2,15(22)23)21-16(24)25-17(3,4)5/h8-10,12H,6-7H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyMOYZPSQBHKZTDJ-UHFFFAOYSA-N
MW373.85 g/mol
LogP4.73
Rot. Bonds6

About 3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 118143224) has the molecular formula C18H25ClFNO4 and a molecular weight of 373.85 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID118143224
Molecular FormulaC18H25ClFNO4
Molecular Weight373.85 g/mol
Exact Mass373.15
IUPAC Name3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCCC(c1ccc(Cl)c(F)c1)C(CC)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H25ClFNO4/c1-6-12(11-8-9-13(19)14(20)10-11)18(7-2,15(22)23)21-16(24)25-17(3,4)5/h8-10,12H,6-7H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyMOYZPSQBHKZTDJ-UHFFFAOYSA-N
XLogP4.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.85
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 118143224) is 3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CCC(c1ccc(Cl)c(F)c1)C(CC)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is MOYZPSQBHKZTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO4/c1-6-12(11-8-9-13(19)14(20)10-11)18(7-2,15(22)23)21-16(24)25-17(3,4)5/h8-10,12H,6-7H2,1-5H3,(H,21,24)(H,22,23).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 373.85 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 118143224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).