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

C14H19NO7 — CID 134153213

IUPAC(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid
SMILESCOc1cc(OC)c(CN[C@@H](CC(=O)O)C(=O)O)c(OC)c1
InChIInChI=1S/C14H19NO7/c1-20-8-4-11(21-2)9(12(5-8)22-3)7-15-10(14(18)19)6-13(16)17/h4-5,10,15H,6-7H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyNTRBVPZOYSLWDP-JTQLQIEISA-N
MW313.31 g/mol
LogP0.73
Rot. Bonds9

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

(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid (PubChem CID 134153213) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid
PubChem CID134153213
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid
SMILESCOc1cc(OC)c(CN[C@@H](CC(=O)O)C(=O)O)c(OC)c1
InChIInChI=1S/C14H19NO7/c1-20-8-4-11(21-2)9(12(5-8)22-3)7-15-10(14(18)19)6-13(16)17/h4-5,10,15H,6-7H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyNTRBVPZOYSLWDP-JTQLQIEISA-N
XLogP0.73
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.73
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]butanedioic acid?
The IUPAC name of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid (CID 134153213) is (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid is COc1cc(OC)c(CN[C@@H](CC(=O)O)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid?
The InChIKey is NTRBVPZOYSLWDP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO7/c1-20-8-4-11(21-2)9(12(5-8)22-3)7-15-10(14(18)19)6-13(16)17/h4-5,10,15H,6-7H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid?
(2S)-2-[(2,4,6-trimethoxyphenyl)methylamino]butanedioic acid has a molecular weight of 313.31 g/mol, XLogP of 0.73, 9 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]butanedioic acid is sourced from PubChem (CID 134153213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).