(2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid

C22H26FNO5 — CID 11384129

IUPAC(2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(CC)Cc2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C22H26FNO5/c1-3-24(14-17-7-5-6-8-19(17)23)21(25)15-29-18-11-9-16(10-12-18)13-20(22(26)27)28-4-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyRAJHBTHWCMCRTC-FQEVSTJZSA-N
MW403.45 g/mol
LogP3.29
Rot. Bonds11

About (2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 11384129) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID11384129
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(CC)Cc2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C22H26FNO5/c1-3-24(14-17-7-5-6-8-19(17)23)21(25)15-29-18-11-9-16(10-12-18)13-20(22(26)27)28-4-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyRAJHBTHWCMCRTC-FQEVSTJZSA-N
XLogP3.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid (CID 11384129) is (2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCC(=O)N(CC)Cc2ccccc2F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is RAJHBTHWCMCRTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-3-24(14-17-7-5-6-8-19(17)23)21(25)15-29-18-11-9-16(10-12-18)13-20(22(26)27)28-4-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 403.45 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 11384129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).