(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid

C16H23NO4 — CID 78975873

IUPAC(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(OCC(=O)N[C@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-10(2)5-14(16(19)20)17-15(18)9-21-13-7-11(3)6-12(4)8-13/h6-8,10,14H,5,9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyPWVQIXRFCOJRNX-CQSZACIVSA-N
MW293.36 g/mol
LogP2.30
Rot. Bonds7

About (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid

(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid (PubChem CID 78975873) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
PubChem CID78975873
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(OCC(=O)N[C@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-10(2)5-14(16(19)20)17-15(18)9-21-13-7-11(3)6-12(4)8-13/h6-8,10,14H,5,9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyPWVQIXRFCOJRNX-CQSZACIVSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 107563565
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238738
2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4732780
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61138039
(2R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975786
(2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 119364207
(2S)-4-methyl-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]pentanoic acid
CID 61155868
(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119361630
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157139
2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4733416
2-(3,5-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 60624673

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid (CID 78975873) is (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid is Cc1cc(C)cc(OCC(=O)N[C@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is PWVQIXRFCOJRNX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(2)5-14(16(19)20)17-15(18)9-21-13-7-11(3)6-12(4)8-13/h6-8,10,14H,5,9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid?
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.30, 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]-4-methylpentanoic acid is sourced from PubChem (CID 78975873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).