(2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid

C13H15NO4 — CID 119943006

IUPAC(2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid
SMILESCC(=O)c1ccc(CC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-8(13(17)18)14-12(16)7-10-3-5-11(6-4-10)9(2)15/h3-6,8H,7H2,1-2H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyHEDWBXSXAIKCGF-QMMMGPOBSA-N
MW249.27 g/mol
LogP1.02
Rot. Bonds5

About (2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid

(2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid (PubChem CID 119943006) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid
PubChem CID119943006
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid
SMILESCC(=O)c1ccc(CC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-8(13(17)18)14-12(16)7-10-3-5-11(6-4-10)9(2)15/h3-6,8H,7H2,1-2H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyHEDWBXSXAIKCGF-QMMMGPOBSA-N
XLogP1.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
2-[[2-(3-ethyl-4-methoxyphenyl)acetyl]amino]propanoic acid
CID 112513636
(2R)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777850
(2R)-2-[[2-(2-iodophenyl)acetyl]amino]propanoic acid
CID 120526942
2-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]propanoic acid
CID 43239418
2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid (CID 119943006) is (2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid is CC(=O)c1ccc(CC(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid?
The InChIKey is HEDWBXSXAIKCGF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(13(17)18)14-12(16)7-10-3-5-11(6-4-10)9(2)15/h3-6,8H,7H2,1-2H3,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119943006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).