6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid

C19H28N2O6 — CID 170616019

IUPAC6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid
SMILESCNC1CCC(C(=O)O)OC1CC(O)CNC(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C19H28N2O6/c1-10-6-12(7-11(2)17(10)23)18(24)21-9-13(22)8-16-14(20-3)4-5-15(27-16)19(25)26/h6-7,13-16,20,22-23H,4-5,8-9H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyIVAAQNWCYRKRLG-UHFFFAOYSA-N
MW380.44 g/mol
LogP0.71
Rot. Bonds7

About 6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid

6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid (PubChem CID 170616019) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid
PubChem CID170616019
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid
SMILESCNC1CCC(C(=O)O)OC1CC(O)CNC(=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C19H28N2O6/c1-10-6-12(7-11(2)17(10)23)18(24)21-9-13(22)8-16-14(20-3)4-5-15(27-16)19(25)26/h6-7,13-16,20,22-23H,4-5,8-9H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyIVAAQNWCYRKRLG-UHFFFAOYSA-N
XLogP0.71
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid?
The IUPAC name of 6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid (CID 170616019) is 6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid?
The canonical SMILES for 6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid is CNC1CCC(C(=O)O)OC1CC(O)CNC(=O)c1cc(C)c(O)c(C)c1.
What is the InChIKey of 6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid?
The InChIKey is IVAAQNWCYRKRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-10-6-12(7-11(2)17(10)23)18(24)21-9-13(22)8-16-14(20-3)4-5-15(27-16)19(25)26/h6-7,13-16,20,22-23H,4-5,8-9H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid?
6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 0.71, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-5-(methylamino)oxane-2-carboxylic acid is sourced from PubChem (CID 170616019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).