2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid

C15H22N2O4 — CID 115411628

IUPAC2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C(C)(C)C(C)(C)N)c1
InChIInChI=1S/C15H22N2O4/c1-14(2,15(3,4)16)13(20)17-11-8-9(21-5)6-7-10(11)12(18)19/h6-8H,16H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyJAQFOMUNFFBWNO-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.10
Rot. Bonds5

About 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid

2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid (PubChem CID 115411628) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
PubChem CID115411628
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C(C)(C)C(C)(C)N)c1
InChIInChI=1S/C15H22N2O4/c1-14(2,15(3,4)16)13(20)17-11-8-9(21-5)6-7-10(11)12(18)19/h6-8H,16H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyJAQFOMUNFFBWNO-UHFFFAOYSA-N
XLogP2.10
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methoxybenzoic acid
CID 115411559
2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybenzoic acid
CID 110451690
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate
CID 65264248
2-(tert-butylsulfonylamino)-4-methoxybenzoic acid
CID 113303117
2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid
CID 103463114
2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-4-methoxybenzoic acid
CID 115412313
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059
4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995
2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid
CID 115411113

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid (CID 115411628) is 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)C(C)(C)C(C)(C)N)c1.
What is the InChIKey of 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid?
The InChIKey is JAQFOMUNFFBWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-14(2,15(3,4)16)13(20)17-11-8-9(21-5)6-7-10(11)12(18)19/h6-8H,16H2,1-5H3,(H,17,20)(H,18,19).
What are the key properties of 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid?
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 115411628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).