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

C15H21NO4 — CID 107563565

IUPAC(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)COc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-5-13(15(18)19)16-14(17)9-20-12-7-10(2)6-11(3)8-12/h6-8,13H,4-5,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyYBEGZJVLBBQKAJ-CYBMUJFWSA-N
MW279.34 g/mol
LogP2.05
Rot. Bonds7

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

(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid (PubChem CID 107563565) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid
PubChem CID107563565
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)COc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-5-13(15(18)19)16-14(17)9-20-12-7-10(2)6-11(3)8-12/h6-8,13H,4-5,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyYBEGZJVLBBQKAJ-CYBMUJFWSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873
(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid
CID 107144458
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 43630685
(2R)-2-[[2-(3-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107563444
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238738
(2R)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]pentanoic acid
CID 107563000
(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 4668968
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
4-(3,5-dimethylphenoxy)-2-(ethylamino)butanoic acid
CID 55143577

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid (CID 107563565) is (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid is CCC[C@@H](NC(=O)COc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid?
The InChIKey is YBEGZJVLBBQKAJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-5-13(15(18)19)16-14(17)9-20-12-7-10(2)6-11(3)8-12/h6-8,13H,4-5,9H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid?
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid is sourced from PubChem (CID 107563565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).