2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid

C13H18N2O3 — CID 64677769

IUPAC2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid
SMILESCN(C(=O)CC(C)(C)N)c1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-13(2,14)8-11(16)15(3)10-7-5-4-6-9(10)12(17)18/h4-7H,8,14H2,1-3H3,(H,17,18)
InChIKeyYYHYLOCJCZFVCX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.48
Rot. Bonds4

About 2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid

2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid (PubChem CID 64677769) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid
PubChem CID64677769
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid
SMILESCN(C(=O)CC(C)(C)N)c1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-13(2,14)8-11(16)15(3)10-7-5-4-6-9(10)12(17)18/h4-7H,8,14H2,1-3H3,(H,17,18)
InChIKeyYYHYLOCJCZFVCX-UHFFFAOYSA-N
XLogP1.48
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(2-methoxyphenyl)-N,3-dimethylbutanamide
CID 64678245
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[[2-(2-hydroxyphenyl)acetyl]-methylamino]benzoic acid
CID 80743167
2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
CID 55102859
2-[3-methoxypropanoyl(methyl)amino]benzoic acid
CID 55023389
2-[(2-amino-2-cyclopropylpropanoyl)-methylamino]benzoic acid
CID 61158423
3-amino-N,3-dimethyl-N-(2,3,4-trimethylphenyl)butanamide
CID 115154948
2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61201956
2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid
CID 61170982
2-[methyl-(2-propoxyacetyl)amino]benzoic acid
CID 113287953
2-[[2-(3-aminophenyl)acetyl]-methylamino]benzoic acid
CID 65349872
2-[(2-aminobenzoyl)-methylamino]benzoic acid
CID 12819851

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid?
The IUPAC name of 2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid (CID 64677769) is 2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid.
What is the SMILES notation for 2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid?
The canonical SMILES for 2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid is CN(C(=O)CC(C)(C)N)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid?
The InChIKey is YYHYLOCJCZFVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,14)8-11(16)15(3)10-7-5-4-6-9(10)12(17)18/h4-7H,8,14H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid?
2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid is sourced from PubChem (CID 64677769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).