(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate

C15H20NO4- — CID 9157139

IUPAC(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCc1cc(C)cc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)c1
InChIInChI=1S/C15H21NO4/c1-9(2)14(15(18)19)16-13(17)8-20-12-6-10(3)5-11(4)7-12/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)/p-1/t14-/m0/s1
InChIKeyQJBCOVPKNXBSNJ-AWEZNQCLSA-M
MW278.33 g/mol
LogP0.57
Rot. Bonds6

About (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate

(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate (PubChem CID 9157139) has the molecular formula C15H20NO4- and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
PubChem CID9157139
Molecular FormulaC15H20NO4-
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCc1cc(C)cc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)c1
InChIInChI=1S/C15H21NO4/c1-9(2)14(15(18)19)16-13(17)8-20-12-6-10(3)5-11(4)7-12/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)/p-1/t14-/m0/s1
InChIKeyQJBCOVPKNXBSNJ-AWEZNQCLSA-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

2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238738
(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157169
(2R)-3-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]butanoate
CID 9157229
(2S)-3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoate
CID 2334236
(2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate
CID 9157397
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
CID 7082355
2-(3,5-dimethylphenoxy)-N-(2-hydroxypropyl)acetamide
CID 43391085
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 107563565
2-(3,5-dimethylphenoxy)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262533
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 94048948
2-(3,5-dimethylphenoxy)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 26468206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate (CID 9157139) is (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate is Cc1cc(C)cc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)c1.
What is the InChIKey of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The InChIKey is QJBCOVPKNXBSNJ-AWEZNQCLSA-M. The full InChI is InChI=1S/C15H21NO4/c1-9(2)14(15(18)19)16-13(17)8-20-12-6-10(3)5-11(4)7-12/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)/p-1/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
(2S)-2-[[2-(3,5-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 (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 9157139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).