(2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

C16H21N3O5 — CID 134154746

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(OC)c(CN[C@@H](Cc2cnc[nH]2)C(=O)O)c(OC)c1
InChIInChI=1S/C16H21N3O5/c1-22-11-5-14(23-2)12(15(6-11)24-3)8-18-13(16(20)21)4-10-7-17-9-19-10/h5-7,9,13,18H,4,8H2,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyQIWHDCYPCAJGKO-ZDUSSCGKSA-N
MW335.36 g/mol
LogP1.22
Rot. Bonds9

About (2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (PubChem CID 134154746) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
PubChem CID134154746
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(OC)c(CN[C@@H](Cc2cnc[nH]2)C(=O)O)c(OC)c1
InChIInChI=1S/C16H21N3O5/c1-22-11-5-14(23-2)12(15(6-11)24-3)8-18-13(16(20)21)4-10-7-17-9-19-10/h5-7,9,13,18H,4,8H2,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyQIWHDCYPCAJGKO-ZDUSSCGKSA-N
XLogP1.22
TPSA105.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (CID 134154746) is (2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is COc1cc(OC)c(CN[C@@H](Cc2cnc[nH]2)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is QIWHDCYPCAJGKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-22-11-5-14(23-2)12(15(6-11)24-3)8-18-13(16(20)21)4-10-7-17-9-19-10/h5-7,9,13,18H,4,8H2,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 335.36 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 134154746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).