(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid

C20H21NO5 — CID 119359613

IUPAC(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H21NO5/c1-13(2)18(20(24)25)21-17(22)12-26-16-10-8-15(9-11-16)19(23)14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3,(H,21,22)(H,24,25)/t18-/m0/s1
InChIKeyYSAJYYBBNANUQO-SFHVURJKSA-N
MW355.39 g/mol
LogP2.52
Rot. Bonds8

About (2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 119359613) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID119359613
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H21NO5/c1-13(2)18(20(24)25)21-17(22)12-26-16-10-8-15(9-11-16)19(23)14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3,(H,21,22)(H,24,25)/t18-/m0/s1
InChIKeyYSAJYYBBNANUQO-SFHVURJKSA-N
XLogP2.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
(2R)-3-methyl-2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butanoic acid
CID 119368130
(2R)-3-methyl-2-[[2-(4-propylphenoxy)acetyl]amino]butanoic acid
CID 9157214
2-(4-benzoylphenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7948812
2-(4-benzoylphenoxy)-N-(1-pyridin-2-ylethyl)acetamide
CID 112758991
(2S)-3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoate
CID 2334236
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351
2-(4-benzoylphenoxy)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7717900
2-(4-benzoylphenoxy)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9048431
2-(4-benzoylphenoxy)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 75435846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid (CID 119359613) is (2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)COc1ccc(C(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is YSAJYYBBNANUQO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13(2)18(20(24)25)21-17(22)12-26-16-10-8-15(9-11-16)19(23)14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3,(H,21,22)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119359613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).