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

C15H21NO4 — CID 103245773

IUPAC2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
SMILESCOC(=O)C(CC(C)C)NCc1ccccc1C(=O)O
InChIInChI=1S/C15H21NO4/c1-10(2)8-13(15(19)20-3)16-9-11-6-4-5-7-12(11)14(17)18/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyZUEMLTLRSAPAPG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.06
Rot. Bonds7

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

2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid (PubChem CID 103245773) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
PubChem CID103245773
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
SMILESCOC(=O)C(CC(C)C)NCc1ccccc1C(=O)O
InChIInChI=1S/C15H21NO4/c1-10(2)8-13(15(19)20-3)16-9-11-6-4-5-7-12(11)14(17)18/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyZUEMLTLRSAPAPG-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 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
CID 112606468
2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid
CID 22569061
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate
CID 43688899
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
methyl 4-methyl-2-[(1-methylindol-3-yl)methylamino]pentanoate
CID 65067382
methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
CID 107114513
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid (CID 103245773) is 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid is COC(=O)C(CC(C)C)NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid?
The InChIKey is ZUEMLTLRSAPAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)8-13(15(19)20-3)16-9-11-6-4-5-7-12(11)14(17)18/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid?
2-[[(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 2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 103245773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).