4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid

C14H20N2O3 — CID 65227428

IUPAC4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid
SMILESCC(C)C(CN)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-9(2)12(7-15)13(17)16-8-10-3-5-11(6-4-10)14(18)19/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWAGYFVIFEQHJLT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.23
Rot. Bonds6

About 4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid

4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid (PubChem CID 65227428) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid
PubChem CID65227428
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid
SMILESCC(C)C(CN)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-9(2)12(7-15)13(17)16-8-10-3-5-11(6-4-10)14(18)19/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWAGYFVIFEQHJLT-UHFFFAOYSA-N
XLogP1.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylbutanamide
CID 65229472
3-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzamide
CID 65229324
2-(aminomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-3-methylbutanamide
CID 107218396
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
CID 119165475
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 106344350
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
2-(aminomethyl)-3-methyl-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115187565
2-(aminomethyl)-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 115187566
4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413
4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
CID 116676938
4-[[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]methyl]benzoic acid
CID 120512065

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid (CID 65227428) is 4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid is CC(C)C(CN)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid?
The InChIKey is WAGYFVIFEQHJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)12(7-15)13(17)16-8-10-3-5-11(6-4-10)14(18)19/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid?
4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 65227428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).