methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate

C12H15NO4 — CID 720747

IUPACmethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C12H15NO4/c1-8(14)13-11(12(16)17-2)7-9-3-5-10(15)6-4-9/h3-6,11,15H,7H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyKRMVXLWZDYZILN-NSHDSACASA-N
MW237.25 g/mol
LogP0.61
Rot. Bonds4

About methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate (PubChem CID 720747) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
PubChem CID720747
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C12H15NO4/c1-8(14)13-11(12(16)17-2)7-9-3-5-10(15)6-4-9/h3-6,11,15H,7H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyKRMVXLWZDYZILN-NSHDSACASA-N
XLogP0.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate (CID 720747) is methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
The InChIKey is KRMVXLWZDYZILN-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)13-11(12(16)17-2)7-9-3-5-10(15)6-4-9/h3-6,11,15H,7H2,1-2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate has a molecular weight of 237.25 g/mol, XLogP of 0.61, 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-hydroxyphenyl)propanoate is sourced from PubChem (CID 720747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).