2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid

C14H20N2O3 — CID 19901111

IUPAC2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)C(C)(NCc1ccccc1C(=O)O)C(N)=O
InChIInChI=1S/C14H20N2O3/c1-9(2)14(3,13(15)19)16-8-10-6-4-5-7-11(10)12(17)18/h4-7,9,16H,8H2,1-3H3,(H2,15,19)(H,17,18)
InChIKeyVIAIZAVDGKSNBY-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.37
Rot. Bonds6

About 2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid

2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid (PubChem CID 19901111) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
PubChem CID19901111
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)C(C)(NCc1ccccc1C(=O)O)C(N)=O
InChIInChI=1S/C14H20N2O3/c1-9(2)14(3,13(15)19)16-8-10-6-4-5-7-11(10)12(17)18/h4-7,9,16H,8H2,1-3H3,(H2,15,19)(H,17,18)
InChIKeyVIAIZAVDGKSNBY-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid (CID 19901111) is 2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid is CC(C)C(C)(NCc1ccccc1C(=O)O)C(N)=O.
What is the InChIKey of 2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is VIAIZAVDGKSNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)14(3,13(15)19)16-8-10-6-4-5-7-11(10)12(17)18/h4-7,9,16H,8H2,1-3H3,(H2,15,19)(H,17,18).
What are the key properties of 2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-amino-2,3-dimethyl-1-oxobutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 19901111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).