4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid

C15H22N2O3 — CID 104698761

IUPAC4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid
SMILESCC(CCN)CCC(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-11(9-10-16)3-8-14(18)17(2)13-6-4-12(5-7-13)15(19)20/h4-7,11H,3,8-10,16H2,1-2H3,(H,19,20)
InChIKeyDHPYODXKIJQSHJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.11
Rot. Bonds7

About 4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid

4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid (PubChem CID 104698761) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid
PubChem CID104698761
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid
SMILESCC(CCN)CCC(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-11(9-10-16)3-8-14(18)17(2)13-6-4-12(5-7-13)15(19)20/h4-7,11H,3,8-10,16H2,1-2H3,(H,19,20)
InChIKeyDHPYODXKIJQSHJ-UHFFFAOYSA-N
XLogP2.11
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-aminopentanoyl(methyl)amino]benzoic acid
CID 104698737
4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid
CID 104698742
4-[methyl-[2-(methylamino)acetyl]amino]benzoic acid
CID 18618377
4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid
CID 104698691
3-[(6-amino-4-methylhexanoyl)amino]-4-hydroxybenzoic acid
CID 107265243
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid
CID 104697933
4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid
CID 113442786
4-[3-(furan-2-yl)propanoyl-methylamino]benzoic acid
CID 104698066
4-[[2-(2-fluorophenyl)acetyl]-methylamino]benzoic acid
CID 104698060
7-amino-N-methyl-N-(4-propan-2-ylphenyl)heptanamide
CID 119807713
2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999431

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid?
The IUPAC name of 4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid (CID 104698761) is 4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid is CC(CCN)CCC(=O)N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid?
The InChIKey is DHPYODXKIJQSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(9-10-16)3-8-14(18)17(2)13-6-4-12(5-7-13)15(19)20/h4-7,11H,3,8-10,16H2,1-2H3,(H,19,20).
What are the key properties of 4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid?
4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid is sourced from PubChem (CID 104698761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).