3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid

C19H22N2O4 — CID 120537130

IUPAC3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid
SMILESCc1ccc(OCc2cccc(C(=O)NCC(C)CC(=O)O)c2)cn1
InChIInChI=1S/C19H22N2O4/c1-13(8-18(22)23)10-21-19(24)16-5-3-4-15(9-16)12-25-17-7-6-14(2)20-11-17/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyOOPNSQQEOJSWCQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.81
Rot. Bonds8

About 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid

3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid (PubChem CID 120537130) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid
PubChem CID120537130
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid
SMILESCc1ccc(OCc2cccc(C(=O)NCC(C)CC(=O)O)c2)cn1
InChIInChI=1S/C19H22N2O4/c1-13(8-18(22)23)10-21-19(24)16-5-3-4-15(9-16)12-25-17-7-6-14(2)20-11-17/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyOOPNSQQEOJSWCQ-UHFFFAOYSA-N
XLogP2.81
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

N-(4-hydroxy-2-methylpentyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide
CID 111447845
(2S)-4-methyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]pentanoic acid
CID 119360777
N-[3-(methylamino)propyl]-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride
CID 119430510
1-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]cyclopropane-1-carboxylic acid
CID 120530535
3-cyclopropyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]propanoic acid
CID 120535893
N-(1-amino-2-methylpropan-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride
CID 119522184
N-(2-amino-1-cyclohexylethyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]benzamide;dihydrochloride
CID 119589690
N-(2-methylpropyl)-3-(naphthalen-2-yloxymethyl)benzamide
CID 903861
4-benzamido-3-methylbutanoic acid
CID 81064617
N-(3-amino-2-methylpropyl)-3-[(3-methylphenyl)methoxy]benzamide;hydrochloride
CID 119995953
3-[[3-[(3-methylphenyl)methoxy]benzoyl]amino]butanoic acid
CID 119220727
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone
CID 119517657

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid (CID 120537130) is 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid is Cc1ccc(OCc2cccc(C(=O)NCC(C)CC(=O)O)c2)cn1.
What is the InChIKey of 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid?
The InChIKey is OOPNSQQEOJSWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13(8-18(22)23)10-21-19(24)16-5-3-4-15(9-16)12-25-17-7-6-14(2)20-11-17/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid?
3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 120537130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).