[(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate

C13H17NO4 — CID 7982005

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

About [(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate

[(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 7982005) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID7982005
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)O[C@@H](C)C(N)=O)c1C
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-11(9(8)2)17-7-12(15)18-10(3)13(14)16/h4-6,10H,7H2,1-3H3,(H2,14,16)/t10-/m0/s1
InChIKeyLTLSJFJQCDOMIK-JTQLQIEISA-N
XLogP1.10
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854087
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7981984
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 2593227
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-phenylphenoxy)acetate
CID 8919855
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608944
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608938
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982035
[(2R)-1-amino-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 7841838
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7981978
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982032
propan-2-yl 2-(2-fluoro-3-methylphenoxy)acetate
CID 103988371
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525758

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate (CID 7982005) is [(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)O[C@@H](C)C(N)=O)c1C.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is LTLSJFJQCDOMIK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-4-6-11(9(8)2)17-7-12(15)18-10(3)13(14)16/h4-6,10H,7H2,1-3H3,(H2,14,16)/t10-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 251.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 7982005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).