3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid

C15H21NO4 — CID 103245759

IUPAC3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
SMILESCOC(=O)C(CC(C)C)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-10(2)7-13(15(19)20-3)16-9-11-5-4-6-12(8-11)14(17)18/h4-6,8,10,13,16H,7,9H2,1-3H3,(H,17,18)
InChIKeyXPCAMTXYLPCNGR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.06
Rot. Bonds7

About 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid

3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid (PubChem CID 103245759) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
PubChem CID103245759
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
SMILESCOC(=O)C(CC(C)C)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-10(2)7-13(15(19)20-3)16-9-11-5-4-6-12(8-11)14(17)18/h4-6,8,10,13,16H,7,9H2,1-3H3,(H,17,18)
InChIKeyXPCAMTXYLPCNGR-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 106191012
3-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 103262891
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid (CID 103245759) is 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid is COC(=O)C(CC(C)C)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid?
The InChIKey is XPCAMTXYLPCNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)7-13(15(19)20-3)16-9-11-5-4-6-12(8-11)14(17)18/h4-6,8,10,13,16H,7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid?
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 103245759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).