(2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

C13H19NO6 — CID 86298750

IUPAC(2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(OC)c(CN[C@@H](CO)C(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO6/c1-18-8-4-11(19-2)9(12(5-8)20-3)6-14-10(7-15)13(16)17/h4-5,10,14-15H,6-7H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyNMZHCXSFHMFKNQ-JTQLQIEISA-N
MW285.30 g/mol
LogP0.25
Rot. Bonds8

About (2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

(2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (PubChem CID 86298750) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
PubChem CID86298750
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name(2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(OC)c(CN[C@@H](CO)C(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO6/c1-18-8-4-11(19-2)9(12(5-8)20-3)6-14-10(7-15)13(16)17/h4-5,10,14-15H,6-7H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyNMZHCXSFHMFKNQ-JTQLQIEISA-N
XLogP0.25
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (CID 86298750) is (2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is COc1cc(OC)c(CN[C@@H](CO)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is NMZHCXSFHMFKNQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO6/c1-18-8-4-11(19-2)9(12(5-8)20-3)6-14-10(7-15)13(16)17/h4-5,10,14-15H,6-7H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
(2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 285.30 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 86298750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).