(2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid

C11H13NO5 — CID 96586653

IUPAC(2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid
SMILESCC(=O)N[C@H](C(=O)O)c1ccc(CO)c(O)c1
InChIInChI=1S/C11H13NO5/c1-6(14)12-10(11(16)17)7-2-3-8(5-13)9(15)4-7/h2-4,10,13,15H,5H2,1H3,(H,12,14)(H,16,17)/t10-/m0/s1
InChIKeyTWGMQVBSQMTMCB-JTQLQIEISA-N
MW239.23 g/mol
LogP0.15
Rot. Bonds4

About (2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid

(2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid (PubChem CID 96586653) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid
PubChem CID96586653
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid
SMILESCC(=O)N[C@H](C(=O)O)c1ccc(CO)c(O)c1
InChIInChI=1S/C11H13NO5/c1-6(14)12-10(11(16)17)7-2-3-8(5-13)9(15)4-7/h2-4,10,13,15H,5H2,1H3,(H,12,14)(H,16,17)/t10-/m0/s1
InChIKeyTWGMQVBSQMTMCB-JTQLQIEISA-N
XLogP0.15
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid (CID 96586653) is (2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid is CC(=O)N[C@H](C(=O)O)c1ccc(CO)c(O)c1.
What is the InChIKey of (2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid?
The InChIKey is TWGMQVBSQMTMCB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO5/c1-6(14)12-10(11(16)17)7-2-3-8(5-13)9(15)4-7/h2-4,10,13,15H,5H2,1H3,(H,12,14)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid?
(2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid has a molecular weight of 239.23 g/mol, XLogP of 0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid is sourced from PubChem (CID 96586653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).