(2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

C24H30FNO5 — CID 11293366

IUPAC(2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCN(Cc1ccc(F)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C24H30FNO5/c1-3-5-14-26(16-19-6-10-20(25)11-7-19)23(27)17-31-21-12-8-18(9-13-21)15-22(24(28)29)30-4-2/h6-13,22H,3-5,14-17H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyONSXUBMNMFMIBH-QFIPXVFZSA-N
MW431.50 g/mol
LogP4.07
Rot. Bonds13

About (2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11293366) has the molecular formula C24H30FNO5 and a molecular weight of 431.50 g/mol. Its IUPAC name is (2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID11293366
Molecular FormulaC24H30FNO5
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name(2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCN(Cc1ccc(F)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C24H30FNO5/c1-3-5-14-26(16-19-6-10-20(25)11-7-19)23(27)17-31-21-12-8-18(9-13-21)15-22(24(28)29)30-4-2/h6-13,22H,3-5,14-17H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyONSXUBMNMFMIBH-QFIPXVFZSA-N
XLogP4.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (CID 11293366) is (2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is CCCCN(Cc1ccc(F)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ONSXUBMNMFMIBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30FNO5/c1-3-5-14-26(16-19-6-10-20(25)11-7-19)23(27)17-31-21-12-8-18(9-13-21)15-22(24(28)29)30-4-2/h6-13,22H,3-5,14-17H2,1-2H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 431.50 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[butyl-[(4-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11293366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).