2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid

C13H17NO5 — CID 110837165

IUPAC2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)COc1cccc(O)c1C)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-9(13(17)18)14-12(16)7-19-11-6-4-5-10(15)8(11)2/h4-6,9,15H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNOMDQUVNTKLLNA-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.06
Rot. Bonds6

About 2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid

2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid (PubChem CID 110837165) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid
PubChem CID110837165
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)COc1cccc(O)c1C)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-9(13(17)18)14-12(16)7-19-11-6-4-5-10(15)8(11)2/h4-6,9,15H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNOMDQUVNTKLLNA-UHFFFAOYSA-N
XLogP1.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357623
2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]butanoic acid
CID 43387304
2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
CID 43387178
2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 82826951
N-[(2R)-butan-2-yl]-2-(2,3-dimethylphenoxy)acetamide
CID 728123
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid
CID 9156872
(2R)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]pentanoic acid
CID 107563000
N-butan-2-yl-2-[2-methyl-3-(2-methylbutanoyl)phenoxy]acetamide
CID 142517104
(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid
CID 114004863
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726
(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964954
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid (CID 110837165) is 2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid is CCC(NC(=O)COc1cccc(O)c1C)C(=O)O.
What is the InChIKey of 2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid?
The InChIKey is NOMDQUVNTKLLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-9(13(17)18)14-12(16)7-19-11-6-4-5-10(15)8(11)2/h4-6,9,15H,3,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid?
2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 110837165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).