(2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

C20H22ClNO5 — CID 68856560

IUPAC(2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C20H22ClNO5/c1-2-26-18(20(24)25)11-14-5-9-17(10-6-14)27-13-19(23)22-12-15-3-7-16(21)8-4-15/h3-10,18H,2,11-13H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyQVGLWHSPHJQMLW-SFHVURJKSA-N
MW391.85 g/mol
LogP3.07
Rot. Bonds10

About (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 68856560) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID68856560
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name(2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C20H22ClNO5/c1-2-26-18(20(24)25)11-14-5-9-17(10-6-14)27-13-19(23)22-12-15-3-7-16(21)8-4-15/h3-10,18H,2,11-13H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyQVGLWHSPHJQMLW-SFHVURJKSA-N
XLogP3.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid with MolForge

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Related Compounds

3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 809048
2-(4-chlorophenoxy)-N-[[4-(methylaminomethyl)phenyl]methyl]acetamide
CID 170046008
4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 17171925
2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 110285271
(2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11179992
2-(4-chlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 42007084
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (CID 68856560) is (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is QVGLWHSPHJQMLW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-2-26-18(20(24)25)11-14-5-9-17(10-6-14)27-13-19(23)22-12-15-3-7-16(21)8-4-15/h3-10,18H,2,11-13H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 391.85 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 68856560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).