(2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate

C14H18NO4- — CID 9157397

IUPAC(2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate
SMILESCc1ccccc1OCC(=O)N[C@H](C(=O)[O-])C(C)C
InChIInChI=1S/C14H19NO4/c1-9(2)13(14(17)18)15-12(16)8-19-11-7-5-4-6-10(11)3/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t13-/m0/s1
InChIKeyGOHLMDGPOZTMMP-ZDUSSCGKSA-M
MW264.30 g/mol
LogP0.26
Rot. Bonds6

About (2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate

(2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate (PubChem CID 9157397) has the molecular formula C14H18NO4- and a molecular weight of 264.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate
PubChem CID9157397
Molecular FormulaC14H18NO4-
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name(2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate
SMILESCc1ccccc1OCC(=O)N[C@H](C(=O)[O-])C(C)C
InChIInChI=1S/C14H19NO4/c1-9(2)13(14(17)18)15-12(16)8-19-11-7-5-4-6-10(11)3/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t13-/m0/s1
InChIKeyGOHLMDGPOZTMMP-ZDUSSCGKSA-M
XLogP0.26
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
CID 9157045
(2R)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
CID 9157049
(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157169
N-[(2S)-3-methylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 94223613
N-[(2S)-3-methyl-1-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 9469812
(2S)-3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoate
CID 2334236
2-(2-methylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 94012505
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]-2-(2-methylphenoxy)acetamide
CID 51673879
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate
CID 9156871
(2R,3S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoate
CID 2308564
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157139
(2R)-3-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]butanoate
CID 9157229

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate?
The IUPAC name of (2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate (CID 9157397) is (2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate?
The canonical SMILES for (2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate is Cc1ccccc1OCC(=O)N[C@H](C(=O)[O-])C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate?
The InChIKey is GOHLMDGPOZTMMP-ZDUSSCGKSA-M. The full InChI is InChI=1S/C14H19NO4/c1-9(2)13(14(17)18)15-12(16)8-19-11-7-5-4-6-10(11)3/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate?
(2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate has a molecular weight of 264.30 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanoate is sourced from PubChem (CID 9157397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).