(2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate

C12H14NO4- — CID 9157045

IUPAC(2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
SMILESCc1ccccc1OCC(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C12H15NO4/c1-8-5-3-4-6-10(8)17-7-11(14)13-9(2)12(15)16/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t9-/m0/s1
InChIKeyBJQHZVGFOXCGIT-VIFPVBQESA-M
MW236.25 g/mol
LogP-0.37
Rot. Bonds5

About (2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate

(2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate (PubChem CID 9157045) has the molecular formula C12H14NO4- and a molecular weight of 236.25 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
PubChem CID9157045
Molecular FormulaC12H14NO4-
Molecular Weight236.25 g/mol
Exact Mass236.09
IUPAC Name(2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
SMILESCc1ccccc1OCC(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C12H15NO4/c1-8-5-3-4-6-10(8)17-7-11(14)13-9(2)12(15)16/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t9-/m0/s1
InChIKeyBJQHZVGFOXCGIT-VIFPVBQESA-M
XLogP-0.37
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
CID 9157049
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate
CID 9156871
(2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate
CID 9157397
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]-2-(2-methylphenoxy)acetamide
CID 51673879
N-[(2S)-3-methylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 94223613
2-(2-methylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 94012505
(2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate
CID 9156910
methyl (2R)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 113257879
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid
CID 9156872
2-(2,3-dimethylphenoxy)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 132651176
2-(2-methylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 18096211
N-[(2R)-2-hydroxypropyl]-2-(2-methylphenoxy)acetamide
CID 83032241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate?
The IUPAC name of (2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate (CID 9157045) is (2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate is Cc1ccccc1OCC(=O)N[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate?
The InChIKey is BJQHZVGFOXCGIT-VIFPVBQESA-M. The full InChI is InChI=1S/C12H15NO4/c1-8-5-3-4-6-10(8)17-7-11(14)13-9(2)12(15)16/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate?
(2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate has a molecular weight of 236.25 g/mol, XLogP of -0.37, 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-methylphenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 9157045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).