2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid

C13H18N2O4 — CID 107736755

IUPAC2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid
SMILESCCN(CC(NC(C)=O)C(=O)O)c1cccc(O)c1
InChIInChI=1S/C13H18N2O4/c1-3-15(10-5-4-6-11(17)7-10)8-12(13(18)19)14-9(2)16/h4-7,12,17H,3,8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyBTJOQDSRWXPAMO-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.81
Rot. Bonds6

About 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid

2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid (PubChem CID 107736755) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid
PubChem CID107736755
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid
SMILESCCN(CC(NC(C)=O)C(=O)O)c1cccc(O)c1
InChIInChI=1S/C13H18N2O4/c1-3-15(10-5-4-6-11(17)7-10)8-12(13(18)19)14-9(2)16/h4-7,12,17H,3,8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyBTJOQDSRWXPAMO-UHFFFAOYSA-N
XLogP0.81
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate
CID 107736745
2-acetamido-3-[3-(diethylamino)phenoxy]propanoic acid
CID 65444187
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580
methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate
CID 107736764
(2S)-2-[[ethyl-(3-hydroxyphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 107737365
4-(N-ethyl-3-hydroxyanilino)butanoic acid
CID 103275044
2-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 107736740
(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid
CID 67532341
N-(4-aminophenyl)-2-(N-ethyl-3-hydroxyanilino)acetamide
CID 107733928
(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
ethyl-(3-hydroxyphenyl)carbamic acid
CID 20544636
3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid
CID 82318912

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid?
The IUPAC name of 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid (CID 107736755) is 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid is CCN(CC(NC(C)=O)C(=O)O)c1cccc(O)c1.
What is the InChIKey of 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid?
The InChIKey is BTJOQDSRWXPAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-15(10-5-4-6-11(17)7-10)8-12(13(18)19)14-9(2)16/h4-7,12,17H,3,8H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid?
2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid is sourced from PubChem (CID 107736755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).