(3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid

C17H22FNO6 — CID 66661885

IUPAC(3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
SMILESCC(C)C(=O)O[C@H](C)OC(=O)NC[C@H](CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO6/c1-10(2)16(22)24-11(3)25-17(23)19-9-13(8-15(20)21)12-4-6-14(18)7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H,19,23)(H,20,21)/t11-,13-/m0/s1
InChIKeyVHCWRELAKWPGDX-AAEUAGOBSA-N
MW355.36 g/mol
LogP2.66
Rot. Bonds8

About (3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid

(3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid (PubChem CID 66661885) has the molecular formula C17H22FNO6 and a molecular weight of 355.36 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
PubChem CID66661885
Molecular FormulaC17H22FNO6
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name(3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
SMILESCC(C)C(=O)O[C@H](C)OC(=O)NC[C@H](CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO6/c1-10(2)16(22)24-11(3)25-17(23)19-9-13(8-15(20)21)12-4-6-14(18)7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H,19,23)(H,20,21)/t11-,13-/m0/s1
InChIKeyVHCWRELAKWPGDX-AAEUAGOBSA-N
XLogP2.66
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.66
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 (3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid?
The IUPAC name of (3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid (CID 66661885) is (3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid is CC(C)C(=O)O[C@H](C)OC(=O)NC[C@H](CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid?
The InChIKey is VHCWRELAKWPGDX-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H22FNO6/c1-10(2)16(22)24-11(3)25-17(23)19-9-13(8-15(20)21)12-4-6-14(18)7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H,19,23)(H,20,21)/t11-,13-/m0/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid?
(3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid has a molecular weight of 355.36 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid is sourced from PubChem (CID 66661885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).