3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid

C22H26N2O6 — CID 175985599

IUPAC3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid
SMILESCOC(=O)[C@H](CCC(C)(C)C)NC(=O)c1ccc(Oc2cccc(C(=O)O)c2)nc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)11-10-17(21(28)29-4)24-19(25)15-8-9-18(23-13-15)30-16-7-5-6-14(12-16)20(26)27/h5-9,12-13,17H,10-11H2,1-4H3,(H,24,25)(H,26,27)/t17-/m0/s1
InChIKeyWPNXRERPPZOVDZ-KRWDZBQOSA-N
MW414.46 g/mol
LogP3.67
Rot. Bonds8

About 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid

3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 175985599) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid
PubChem CID175985599
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid
SMILESCOC(=O)[C@H](CCC(C)(C)C)NC(=O)c1ccc(Oc2cccc(C(=O)O)c2)nc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)11-10-17(21(28)29-4)24-19(25)15-8-9-18(23-13-15)30-16-7-5-6-14(12-16)20(26)27/h5-9,12-13,17H,10-11H2,1-4H3,(H,24,25)(H,26,27)/t17-/m0/s1
InChIKeyWPNXRERPPZOVDZ-KRWDZBQOSA-N
XLogP3.67
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-5,5-dimethyl-2-[[6-[3-[2-oxo-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethoxy]phenoxy]pyridine-3-carbonyl]amino]hexanoate
CID 170636811
(2S)-2-[[6-(3-methylphenoxy)pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 177146949
methyl 3-methyl-2-[(6-phenoxypyridine-3-carbonyl)amino]butanoate
CID 78889163
methyl (2S)-3-hydroxy-2-[(3-phenoxybenzoyl)amino]propanoate
CID 9277490
6-(3-bromophenoxy)-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide
CID 78887929
4-methoxy-2-[(3-pyrazin-2-yloxybenzoyl)amino]butanoic acid
CID 120703222
3-cyclopropyl-2-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid
CID 120535841
(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
CID 177381684
N-(2-hydroxypropyl)-6-phenoxypyridine-3-carboxamide
CID 78888027
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
(2R)-5-methoxy-2-[(6-methoxypyridine-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820810
N-(2-methoxyethyl)-6-phenoxypyridine-3-carboxamide
CID 87000425

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid (CID 175985599) is 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid is COC(=O)[C@H](CCC(C)(C)C)NC(=O)c1ccc(Oc2cccc(C(=O)O)c2)nc1.
What is the InChIKey of 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is WPNXRERPPZOVDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-22(2,3)11-10-17(21(28)29-4)24-19(25)15-8-9-18(23-13-15)30-16-7-5-6-14(12-16)20(26)27/h5-9,12-13,17H,10-11H2,1-4H3,(H,24,25)(H,26,27)/t17-/m0/s1.
What are the key properties of 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid?
3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 414.46 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(2S)-1-methoxy-5,5-dimethyl-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 175985599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).