(2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid

C18H20N2O5 — CID 68754922

IUPAC(2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(COC(=O)CNc2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c19-16(18(23)24)9-12-1-3-13(4-2-12)11-25-17(22)10-20-14-5-7-15(21)8-6-14/h1-8,16,20-21H,9-11,19H2,(H,23,24)/t16-/m0/s1
InChIKeyCJCNLSJPJLAPSH-INIZCTEOSA-N
MW344.37 g/mol
LogP1.50
Rot. Bonds8

About (2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid (PubChem CID 68754922) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid
PubChem CID68754922
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(COC(=O)CNc2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c19-16(18(23)24)9-12-1-3-13(4-2-12)11-25-17(22)10-20-14-5-7-15(21)8-6-14/h1-8,16,20-21H,9-11,19H2,(H,23,24)/t16-/m0/s1
InChIKeyCJCNLSJPJLAPSH-INIZCTEOSA-N
XLogP1.50
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
CID 145486712
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid (CID 68754922) is (2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid is N[C@@H](Cc1ccc(COC(=O)CNc2ccc(O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid?
The InChIKey is CJCNLSJPJLAPSH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O5/c19-16(18(23)24)9-12-1-3-13(4-2-12)11-25-17(22)10-20-14-5-7-15(21)8-6-14/h1-8,16,20-21H,9-11,19H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid has a molecular weight of 344.37 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[2-(4-hydroxyanilino)acetyl]oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 68754922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).