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

C15H21NO4 — CID 9157150

IUPAC(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(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)8-20-12-7-10(3)5-6-11(12)4/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyZHTWLAKDCQRAJV-AWEZNQCLSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds6

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

(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 9157150) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID9157150
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(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)8-20-12-7-10(3)5-6-11(12)4/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyZHTWLAKDCQRAJV-AWEZNQCLSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
2-(2,5-dimethylphenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031567
2-(2,5-dimethylphenoxy)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 17327488
(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157169
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43406193
(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964545
(2R)-3-methyl-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]butanoic acid
CID 9157303
2-(2-methoxy-4-methylphenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793667
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 66168097
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461286
methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 17393717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid (CID 9157150) is (2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid is Cc1ccc(C)c(OCC(=O)N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is ZHTWLAKDCQRAJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(2)14(15(18)19)16-13(17)8-20-12-7-10(3)5-6-11(12)4/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 9157150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).