2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid

C14H19NO5 — CID 43238738

IUPAC2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESCc1cc(C)cc(OCC(=O)NC(C(=O)O)C(C)O)c1
InChIInChI=1S/C14H19NO5/c1-8-4-9(2)6-11(5-8)20-7-12(17)15-13(10(3)16)14(18)19/h4-6,10,13,16H,7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyMVQPFYZFEFRRCB-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.63
Rot. Bonds6

About 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid

2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 43238738) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID43238738
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESCc1cc(C)cc(OCC(=O)NC(C(=O)O)C(C)O)c1
InChIInChI=1S/C14H19NO5/c1-8-4-9(2)6-11(5-8)20-7-12(17)15-13(10(3)16)14(18)19/h4-6,10,13,16H,7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyMVQPFYZFEFRRCB-UHFFFAOYSA-N
XLogP0.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157139
(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964843
(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964349
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 107563565
2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43091829
2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238757
(2S,3R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964462
3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid
CID 43238726
2-(3,5-dimethylphenoxy)-N-(2-hydroxypropyl)acetamide
CID 43391085
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid (CID 43238738) is 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid is Cc1cc(C)cc(OCC(=O)NC(C(=O)O)C(C)O)c1.
What is the InChIKey of 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is MVQPFYZFEFRRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8-4-9(2)6-11(5-8)20-7-12(17)15-13(10(3)16)14(18)19/h4-6,10,13,16H,7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 43238738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).