2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid

C16H24N2O3 — CID 104548346

IUPAC2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid
SMILESCC(CN)CCC(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-12(11-17)7-8-15(19)18(2)10-9-13-5-3-4-6-14(13)16(20)21/h3-6,12H,7-11,17H2,1-2H3,(H,20,21)
InChIKeyADYMDQYQJIPVEP-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.76
Rot. Bonds8

About 2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid

2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid (PubChem CID 104548346) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid
PubChem CID104548346
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid
SMILESCC(CN)CCC(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-12(11-17)7-8-15(19)18(2)10-9-13-5-3-4-6-14(13)16(20)21/h3-6,12H,7-11,17H2,1-2H3,(H,20,21)
InChIKeyADYMDQYQJIPVEP-UHFFFAOYSA-N
XLogP1.76
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
5-amino-N,4-dimethyl-N-(2-pyridin-4-ylethyl)pentanamide
CID 82010789
2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
CID 104548332
2-[2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]ethyl]benzoic acid
CID 104548603
2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 104546869
2-[2-[[2-(cyclopropylamino)acetyl]-methylamino]ethyl]benzoic acid
CID 104548350
2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid
CID 104548382
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid (CID 104548346) is 2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid is CC(CN)CCC(=O)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid?
The InChIKey is ADYMDQYQJIPVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(11-17)7-8-15(19)18(2)10-9-13-5-3-4-6-14(13)16(20)21/h3-6,12H,7-11,17H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid?
2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104548346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).