methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate

C13H17NO4 — CID 57148756

IUPACmethyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1C)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-8-6-11(16)5-4-10(8)7-12(13(17)18-3)14-9(2)15/h4-6,12,16H,7H2,1-3H3,(H,14,15)/t12-/m0/s1
InChIKeyQYNFNOOKBHKIRZ-LBPRGKRZSA-N
MW251.28 g/mol
LogP0.92
Rot. Bonds4

About methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate

methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate (PubChem CID 57148756) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
PubChem CID57148756
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1C)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-8-6-11(16)5-4-10(8)7-12(13(17)18-3)14-9(2)15/h4-6,12,16H,7H2,1-3H3,(H,14,15)/t12-/m0/s1
InChIKeyQYNFNOOKBHKIRZ-LBPRGKRZSA-N
XLogP0.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)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

methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate
CID 54100440
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate
CID 143622592
(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide
CID 56985901
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate
CID 11507224
methyl (2S)-2-acetamido-3-(4-acetyloxy-2-propan-2-ylphenyl)propanoate
CID 134878079
ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
CID 129390937

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate (CID 57148756) is methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate?
The InChIKey is QYNFNOOKBHKIRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-6-11(16)5-4-10(8)7-12(13(17)18-3)14-9(2)15/h4-6,12,16H,7H2,1-3H3,(H,14,15)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate?
methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate has a molecular weight of 251.28 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate is sourced from PubChem (CID 57148756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).