(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid

C15H21NO5 — CID 107823695

IUPAC(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid
SMILESCc1cccc(C)c1OCCC(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C15H21NO5/c1-10-4-3-5-11(2)14(10)21-9-7-13(18)16-12(6-8-17)15(19)20/h3-5,12,17H,6-9H2,1-2H3,(H,16,18)(H,19,20)/t12-/m1/s1
InChIKeyWPSJBHSZSJSXTJ-GFCCVEGCSA-N
MW295.33 g/mol
LogP1.02
Rot. Bonds8

About (2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid

(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid (PubChem CID 107823695) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid
PubChem CID107823695
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid
SMILESCc1cccc(C)c1OCCC(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C15H21NO5/c1-10-4-3-5-11(2)14(10)21-9-7-13(18)16-12(6-8-17)15(19)20/h3-5,12,17H,6-9H2,1-2H3,(H,16,18)(H,19,20)/t12-/m1/s1
InChIKeyWPSJBHSZSJSXTJ-GFCCVEGCSA-N
XLogP1.02
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084522
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283597
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822558
(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822360
(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid
CID 114004863
4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 62478591
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutyl)propanamide
CID 106843337
3-[2-(2-aminopropyl)-6-methylphenoxy]-N-propan-2-ylpropanamide
CID 115958129
2-[3-(2,3-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084679
3-(2,6-dimethylphenoxy)-N-(4-hydroxy-2-methylbutan-2-yl)propanamide
CID 115969023

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid (CID 107823695) is (2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid is Cc1cccc(C)c1OCCC(=O)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid?
The InChIKey is WPSJBHSZSJSXTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10-4-3-5-11(2)14(10)21-9-7-13(18)16-12(6-8-17)15(19)20/h3-5,12,17H,6-9H2,1-2H3,(H,16,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid?
(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107823695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).