(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate

C15H20NO4- — CID 9157169

IUPAC(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCc1ccc(OCC(=O)N[C@@H](C(=O)[O-])C(C)C)c(C)c1
InChIInChI=1S/C15H21NO4/c1-9(2)14(15(18)19)16-13(17)8-20-12-6-5-10(3)7-11(12)4/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)/p-1/t14-/m1/s1
InChIKeyGQVYUYIQXSJLAJ-CQSZACIVSA-M
MW278.33 g/mol
LogP0.57
Rot. Bonds6

About (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate

(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate (PubChem CID 9157169) has the molecular formula C15H20NO4- and a molecular weight of 278.33 g/mol. Its IUPAC name is (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
PubChem CID9157169
Molecular FormulaC15H20NO4-
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCc1ccc(OCC(=O)N[C@@H](C(=O)[O-])C(C)C)c(C)c1
InChIInChI=1S/C15H21NO4/c1-9(2)14(15(18)19)16-13(17)8-20-12-6-5-10(3)7-11(12)4/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)/p-1/t14-/m1/s1
InChIKeyGQVYUYIQXSJLAJ-CQSZACIVSA-M
XLogP0.57
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43406193
(2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate
CID 9157397
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157139
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
2-(2,4-dimethylphenoxy)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 17327451
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357584
2-(2,4-dimethylphenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914299
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]acetate
CID 7275245
(2R)-3-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]butanoate
CID 9157229
2-(2-methoxy-4-methylphenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793667
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 43630685

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The IUPAC name of (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate (CID 9157169) is (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate is Cc1ccc(OCC(=O)N[C@@H](C(=O)[O-])C(C)C)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The InChIKey is GQVYUYIQXSJLAJ-CQSZACIVSA-M. The full InChI is InChI=1S/C15H21NO4/c1-9(2)14(15(18)19)16-13(17)8-20-12-6-5-10(3)7-11(12)4/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)/p-1/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate has a molecular weight of 278.33 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 9157169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).