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

C13H16NO4- — CID 9156871

IUPAC(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate
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)/p-1/t10-/m0/s1
InChIKeyNAFCUMJNWSVIJL-JTQLQIEISA-M
MW250.27 g/mol
LogP-0.06
Rot. Bonds5

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

(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate (PubChem CID 9156871) has the molecular formula C13H16NO4- and a molecular weight of 250.27 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate
PubChem CID9156871
Molecular FormulaC13H16NO4-
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate
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)/p-1/t10-/m0/s1
InChIKeyNAFCUMJNWSVIJL-JTQLQIEISA-M
XLogP-0.06
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
CID 9157045
(2R)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
CID 9157049
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid
CID 9156872
N-[(2R)-butan-2-yl]-2-(2,3-dimethylphenoxy)acetamide
CID 728123
2-(2,3-dimethylphenoxy)-N-pentan-2-ylacetamide
CID 50945244
(2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate
CID 9156910
2-(2,3-dimethylphenoxy)-N-(1-phenylethyl)acetamide
CID 19172570
2-(2,3-dimethylphenoxy)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 132650068
(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964954
2-(2,3-dimethylphenoxy)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 132651176
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9300913
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357623

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate?
The IUPAC name of (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate (CID 9156871) is (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate 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]propanoate?
The InChIKey is NAFCUMJNWSVIJL-JTQLQIEISA-M. 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)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate?
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate has a molecular weight of 250.27 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 9156871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).