(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

C13H19NO5 — CID 134151815

IUPAC(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(OC)c(CN[C@@H](C)C(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO5/c1-8(13(15)16)14-7-10-11(18-3)5-9(17-2)6-12(10)19-4/h5-6,8,14H,7H2,1-4H3,(H,15,16)/t8-/m0/s1
InChIKeyAJFIMJLGRPYGMD-QMMMGPOBSA-N
MW269.30 g/mol
LogP1.28
Rot. Bonds7

About (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (PubChem CID 134151815) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
PubChem CID134151815
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(OC)c(CN[C@@H](C)C(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO5/c1-8(13(15)16)14-7-10-11(18-3)5-9(17-2)6-12(10)19-4/h5-6,8,14H,7H2,1-4H3,(H,15,16)/t8-/m0/s1
InChIKeyAJFIMJLGRPYGMD-QMMMGPOBSA-N
XLogP1.28
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (CID 134151815) is (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is COc1cc(OC)c(CN[C@@H](C)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is AJFIMJLGRPYGMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19NO5/c1-8(13(15)16)14-7-10-11(18-3)5-9(17-2)6-12(10)19-4/h5-6,8,14H,7H2,1-4H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 134151815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).