(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid

C26H26ClNO4 — CID 58280549

IUPAC(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C26H26ClNO4/c1-2-32-26(31)24(16-18-7-4-3-5-8-18)28-23(25(29)30)15-19-11-13-20(14-12-19)21-9-6-10-22(27)17-21/h3-14,17,23-24,28H,2,15-16H2,1H3,(H,29,30)/t23-,24-/m0/s1
InChIKeyIMTRGBZJTVGSFA-ZEQRLZLVSA-N
MW451.95 g/mol
LogP4.77
Rot. Bonds10

About (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid

(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid (PubChem CID 58280549) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
PubChem CID58280549
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C26H26ClNO4/c1-2-32-26(31)24(16-18-7-4-3-5-8-18)28-23(25(29)30)15-19-11-13-20(14-12-19)21-9-6-10-22(27)17-21/h3-14,17,23-24,28H,2,15-16H2,1H3,(H,29,30)/t23-,24-/m0/s1
InChIKeyIMTRGBZJTVGSFA-ZEQRLZLVSA-N
XLogP4.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
ethyl (2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 67208813
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid
CID 90071825
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 159184442
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142
ethyl (2S)-2-[[(2S)-1-[(N-amino-N-methylcarbamohydrazonoyl)amino]-3-[4-(3-chlorophenyl)phenyl]-1-oxopropan-2-yl]amino]propanoate
CID 137037668
3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid
CID 164810275

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid (CID 58280549) is (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid is CCOC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid?
The InChIKey is IMTRGBZJTVGSFA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-2-32-26(31)24(16-18-7-4-3-5-8-18)28-23(25(29)30)15-19-11-13-20(14-12-19)21-9-6-10-22(27)17-21/h3-14,17,23-24,28H,2,15-16H2,1H3,(H,29,30)/t23-,24-/m0/s1.
What are the key properties of (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid?
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid has a molecular weight of 451.95 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 58280549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).