5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid

C14H20N2O3 — CID 64676851

IUPAC5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)CC(C)(C)N)cc(C(=O)O)c1C
InChIInChI=1S/C14H20N2O3/c1-8-5-10(6-11(9(8)2)13(18)19)16-12(17)7-14(3,4)15/h5-6H,7,15H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyCFMSGRGLUYXJIU-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.07
Rot. Bonds4

About 5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid

5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid (PubChem CID 64676851) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
PubChem CID64676851
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)CC(C)(C)N)cc(C(=O)O)c1C
InChIInChI=1S/C14H20N2O3/c1-8-5-10(6-11(9(8)2)13(18)19)16-12(17)7-14(3,4)15/h5-6H,7,15H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyCFMSGRGLUYXJIU-UHFFFAOYSA-N
XLogP2.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 79810891
5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
CID 63020000
5-[(2-amino-2-methylpentanoyl)amino]-2,3-dimethylbenzoic acid
CID 63020011
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225
3-amino-3-methyl-N-(2,3,5,6-tetramethylphenyl)butanamide
CID 115154822
2,3-dimethyl-5-[(2-pyridin-4-ylacetyl)amino]benzoic acid
CID 63020674
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
5-[[2-(cyclopentylamino)acetyl]amino]-2,3-dimethylbenzoic acid
CID 63020173
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 104829296

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid (CID 64676851) is 5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid is Cc1cc(NC(=O)CC(C)(C)N)cc(C(=O)O)c1C.
What is the InChIKey of 5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid?
The InChIKey is CFMSGRGLUYXJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8-5-10(6-11(9(8)2)13(18)19)16-12(17)7-14(3,4)15/h5-6H,7,15H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid?
5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 64676851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).