(2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate

C14H18NO4- — CID 9156910

IUPAC(2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate
SMILESCc1cc(C)c(C)c(OCC(=O)N[C@@H](C)C(=O)[O-])c1
InChIInChI=1S/C14H19NO4/c1-8-5-9(2)10(3)12(6-8)19-7-13(16)15-11(4)14(17)18/h5-6,11H,7H2,1-4H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1
InChIKeyUDSUMRGXDDXOFP-NSHDSACASA-M
MW264.30 g/mol
LogP0.25
Rot. Bonds5

About (2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate

(2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate (PubChem CID 9156910) has the molecular formula C14H18NO4- and a molecular weight of 264.30 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate
PubChem CID9156910
Molecular FormulaC14H18NO4-
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name(2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate
SMILESCc1cc(C)c(C)c(OCC(=O)N[C@@H](C)C(=O)[O-])c1
InChIInChI=1S/C14H19NO4/c1-8-5-9(2)10(3)12(6-8)19-7-13(16)15-11(4)14(17)18/h5-6,11H,7H2,1-4H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1
InChIKeyUDSUMRGXDDXOFP-NSHDSACASA-M
XLogP0.25
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate
CID 9156871
(2S)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
CID 9157045
(2R)-2-[[2-(2-methylphenoxy)acetyl]amino]propanoate
CID 9157049
N-[1-(2-methylphenoxy)propan-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 132652265
N-[1-(4-methoxyphenoxy)propan-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 132653925
N-[1-(2,4-dimethylphenyl)propyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 132652053
(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157169
(2R)-2-[[2-[4-(4-methylphenoxy)phenoxy]acetyl]amino]propanoate
CID 2333588
N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 92676497
(2S)-2-[[2-[3-(2-methylpropoxy)phenoxy]acetyl]amino]propanoate
CID 2334247
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid
CID 9156872
N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-2-(2,3,5-trimethylphenoxy)acetamide
CID 19182623

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate?
The IUPAC name of (2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate (CID 9156910) is (2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate is Cc1cc(C)c(C)c(OCC(=O)N[C@@H](C)C(=O)[O-])c1.
What is the InChIKey of (2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate?
The InChIKey is UDSUMRGXDDXOFP-NSHDSACASA-M. The full InChI is InChI=1S/C14H19NO4/c1-8-5-9(2)10(3)12(6-8)19-7-13(16)15-11(4)14(17)18/h5-6,11H,7H2,1-4H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate?
(2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate has a molecular weight of 264.30 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 9156910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).