(2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid

C24H34N2O10 — CID 21107850

IUPAC(2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid
SMILESCOc1cc(C[C@H](N)C(=O)O)cc(OC)c1OC.COc1cc(N[C@@H](C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/2C12H17NO5/c1-16-9-5-7(4-8(13)12(14)15)6-10(17-2)11(9)18-3;1-7(12(14)15)13-8-5-9(16-2)11(18-4)10(6-8)17-3/h5-6,8H,4,13H2,1-3H3,(H,14,15);5-7,13H,1-4H3,(H,14,15)/t8-;7-/m00/s1
InChIKeyTVIATQACHQTJGY-GZTXQBDSSA-N
MW510.54 g/mol
LogP2.26
Rot. Bonds12

About (2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid

(2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid (PubChem CID 21107850) has the molecular formula C24H34N2O10 and a molecular weight of 510.54 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid
PubChem CID21107850
Molecular FormulaC24H34N2O10
Molecular Weight510.54 g/mol
Exact Mass510.22
IUPAC Name(2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid
SMILESCOc1cc(C[C@H](N)C(=O)O)cc(OC)c1OC.COc1cc(N[C@@H](C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/2C12H17NO5/c1-16-9-5-7(4-8(13)12(14)15)6-10(17-2)11(9)18-3;1-7(12(14)15)13-8-5-9(16-2)11(18-4)10(6-8)17-3/h5-6,8H,4,13H2,1-3H3,(H,14,15);5-7,13H,1-4H3,(H,14,15)/t8-;7-/m00/s1
InChIKeyTVIATQACHQTJGY-GZTXQBDSSA-N
XLogP2.26
TPSA168.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid (CID 21107850) is (2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid is COc1cc(C[C@H](N)C(=O)O)cc(OC)c1OC.COc1cc(N[C@@H](C)C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid?
The InChIKey is TVIATQACHQTJGY-GZTXQBDSSA-N. The full InChI is InChI=1S/2C12H17NO5/c1-16-9-5-7(4-8(13)12(14)15)6-10(17-2)11(9)18-3;1-7(12(14)15)13-8-5-9(16-2)11(18-4)10(6-8)17-3/h5-6,8H,4,13H2,1-3H3,(H,14,15);5-7,13H,1-4H3,(H,14,15)/t8-;7-/m00/s1.
What are the key properties of (2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid?
(2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid has a molecular weight of 510.54 g/mol, XLogP of 2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid is sourced from PubChem (CID 21107850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).