[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate

C13H17NO4 — CID 7840611

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C13H17NO4/c1-9-3-5-11(6-4-9)17-8-7-12(15)18-10(2)13(14)16/h3-6,10H,7-8H2,1-2H3,(H2,14,16)/t10-/m0/s1
InChIKeyMTHNOWGTNJBQGS-JTQLQIEISA-N
MW251.28 g/mol
LogP1.18
Rot. Bonds6

About [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate

[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate (PubChem CID 7840611) 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] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
PubChem CID7840611
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C13H17NO4/c1-9-3-5-11(6-4-9)17-8-7-12(15)18-10(2)13(14)16/h3-6,10H,7-8H2,1-2H3,(H2,14,16)/t10-/m0/s1
InChIKeyMTHNOWGTNJBQGS-JTQLQIEISA-N
XLogP1.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-amino-1-oxopropan-2-yl) 3-(4-methylphenoxy)propanoate
CID 42901568
[(2R)-1-amino-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856468
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840625
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
[(2R)-1-amino-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 7841838
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855940
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855941
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 9139492
(1-amino-1-oxopropan-2-yl) 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816779
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate (CID 7840611) is [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)O[C@@H](C)C(N)=O)cc1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate?
The InChIKey is MTHNOWGTNJBQGS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-3-5-11(6-4-9)17-8-7-12(15)18-10(2)13(14)16/h3-6,10H,7-8H2,1-2H3,(H2,14,16)/t10-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate has a molecular weight of 251.28 g/mol, XLogP of 1.18, 6 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] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 7840611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).