(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid

C13H17NO4 — CID 9156872

IUPAC(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid
SMILESCc1cccc(OCC(=O)N[C@@H](C)C(=O)O)c1C
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-11(9(8)2)18-7-12(15)14-10(3)13(16)17/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyNAFCUMJNWSVIJL-JTQLQIEISA-N
MW251.28 g/mol
LogP1.27
Rot. Bonds5

About (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid

(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid (PubChem CID 9156872) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid
PubChem CID9156872
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid
SMILESCc1cccc(OCC(=O)N[C@@H](C)C(=O)O)c1C
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-11(9(8)2)18-7-12(15)14-10(3)13(16)17/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyNAFCUMJNWSVIJL-JTQLQIEISA-N
XLogP1.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate
CID 9156871
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357623
(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964954
2-(2,3-dimethylphenoxy)-N-(1-phenylethyl)acetamide
CID 19172570
N-[(2R)-butan-2-yl]-2-(2,3-dimethylphenoxy)acetamide
CID 728123
2-(2,3-dimethylphenoxy)-N-pentan-2-ylacetamide
CID 50945244
5-[[2-(2,3-dimethylphenoxy)acetyl]amino]hexanoic acid
CID 82845745
2-(2,3-dimethylphenoxy)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 132650068
2-(2,3-dimethylphenoxy)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 132651176
(2S)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 746811
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9300913
2-(2,3-dimethylphenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 106352989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid (CID 9156872) is (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid is Cc1cccc(OCC(=O)N[C@@H](C)C(=O)O)c1C.
What is the InChIKey of (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is NAFCUMJNWSVIJL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-4-6-11(9(8)2)18-7-12(15)14-10(3)13(16)17/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid?
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 9156872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).