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

C16H24N2O3 — CID 107471779

IUPAC3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid
SMILESCC(C)(C)CC(CN)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)8-13(9-17)14(19)18-10-11-5-4-6-12(7-11)15(20)21/h4-7,13H,8-10,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyYOOFVZASHHGIBL-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.01
Rot. Bonds6

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

3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid (PubChem CID 107471779) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid
PubChem CID107471779
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid
SMILESCC(C)(C)CC(CN)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)8-13(9-17)14(19)18-10-11-5-4-6-12(7-11)15(20)21/h4-7,13H,8-10,17H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyYOOFVZASHHGIBL-UHFFFAOYSA-N
XLogP2.01
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid
CID 114145034
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
2-(aminomethyl)-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentanamide
CID 107472909
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089
2-(aminomethyl)-4,4-dimethyl-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 114181967
3-[[(3-amino-2-methylpropanoyl)amino]methyl]benzamide
CID 62669665
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide
CID 107471435
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid (CID 107471779) is 3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid is CC(C)(C)CC(CN)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid?
The InChIKey is YOOFVZASHHGIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)8-13(9-17)14(19)18-10-11-5-4-6-12(7-11)15(20)21/h4-7,13H,8-10,17H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid?
3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 107471779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).