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

C15H21NO7 — CID 134133626

IUPAC(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid
SMILESCOc1cc(OC)c(CN[C@@H](CCC(=O)O)C(=O)O)c(OC)c1
InChIInChI=1S/C15H21NO7/c1-21-9-6-12(22-2)10(13(7-9)23-3)8-16-11(15(19)20)4-5-14(17)18/h6-7,11,16H,4-5,8H2,1-3H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyROIIFEYDGXSDTI-NSHDSACASA-N
MW327.33 g/mol
LogP1.12
Rot. Bonds10

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

(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid (PubChem CID 134133626) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid
PubChem CID134133626
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid
SMILESCOc1cc(OC)c(CN[C@@H](CCC(=O)O)C(=O)O)c(OC)c1
InChIInChI=1S/C15H21NO7/c1-21-9-6-12(22-2)10(13(7-9)23-3)8-16-11(15(19)20)4-5-14(17)18/h6-7,11,16H,4-5,8H2,1-3H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyROIIFEYDGXSDTI-NSHDSACASA-N
XLogP1.12
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid (CID 134133626) is (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid is COc1cc(OC)c(CN[C@@H](CCC(=O)O)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid?
The InChIKey is ROIIFEYDGXSDTI-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO7/c1-21-9-6-12(22-2)10(13(7-9)23-3)8-16-11(15(19)20)4-5-14(17)18/h6-7,11,16H,4-5,8H2,1-3H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid?
(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid has a molecular weight of 327.33 g/mol, XLogP of 1.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]pentanedioic acid is sourced from PubChem (CID 134133626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).